2,3-bis[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy]propyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;4-tert-butyl-2-[3-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]sulfonyl]butoxy]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]phenol;2-[2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carbonyl]oxyethoxy]ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carboxylate;2-[8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxyethyl 8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;sulfur monoxide

C164H171N29O28S2 — CID 159775823

IUPAC2,3-bis[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy]propyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;4-tert-butyl-2-[3-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]sulfonyl]butoxy]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]phenol;2-[2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carbonyl]oxyethoxy]ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carboxylate;2-[8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxyethyl 8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;sulfur monoxide
SMILESCC(C)(C)c1ccc(O)c(-n2n3c4ccc(C(=O)OCC(COC(=O)c5ccc6c(c5)n5n(-c7cc(C(C)(C)C)ccc7O)n65)OC(=O)c5ccc6c(c5)n5n(-c7cc(C(C)(C)C)ccc7O)n65)cc4n23)c1.CC(C)(C)c1ccc(O)c(-n2n3c4ccc(OCCCCS(=O)(=O)c5ccc6c(c5)n5n(-c7cc(C(C)(C)C)ccc7O)n65)cc4n23)c1.CC(C)(C)c1ccc(O)c(-n2n3c4cccc(C(=O)OCCOCCOC(=O)c5cccc6c5n5n(-c7cc(C(C)(C)C)ccc7O)n65)c4n23)c1.CCN(CC)c1ccc(-n2n3c4ccc(C(=O)OCCOC(=O)c5ccc6c(c5)n5n(-c7ccc(N(CC)CC)cc7O)n65)cc4n23)c(O)c1.O=S
InChIInChI=1S/C54H53N9O9.C38H40N6O7.C36H38N8O6.C36H40N6O5S.OS/c1-52(2,3)33-13-19-46(64)43(25-33)61-55-37-16-10-30(22-40(37)58(55)61)49(67)70-28-36(72-51(69)32-12-18-39-42(24-32)60-57(39)63(60)45-27-35(54(7,8)9)15-21-48(45)66)29-71-50(68)31-11-17-38-41(23-31)59-56(38)62(59)44-26-34(53(4,5)6)14-20-47(44)65;1-37(2,3)23-13-15-31(45)29(21-23)41-39-27-11-7-9-25(33(27)43(39)41)35(47)50-19-17-49-18-20-51-36(48)26-10-8-12-28-34(26)44-40(28)42(44)30-22-24(38(4,5)6)14-16-32(30)46;1-5-37(6-2)25-11-15-29(33(45)21-25)41-39-27-13-9-23(19-31(27)43(39)41)35(47)49-17-18-50-36(48)24-10-14-28-32(20-24)44-40(28)42(44)30-16-12-26(22-34(30)46)38(7-3)8-4;1-35(2,3)23-9-15-33(43)31(19-23)41-37-27-13-11-25(21-29(27)39(37)41)47-17-7-8-18-48(45,46)26-12-14-28-30(22-26)40-38(28)42(40)32-20-24(36(4,5)6)10-16-34(32)44;1-2/h10-27,36,64-66H,28-29H2,1-9H3;7-16,21-22,45-46H,17-20H2,1-6H3;9-16,19-22,45-46H,5-8,17-18H2,1-4H3;9-16,19-22,43-44H,7-8,17-18H2,1-6H3;
InChIKeyNGSMIXYQESVISV-UHFFFAOYSA-N
MW3060.48 g/mol
LogP27.06
Rot. Bonds43

About 2,3-bis[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy]propyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;4-tert-butyl-2-[3-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]sulfonyl]butoxy]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]phenol;2-[2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carbonyl]oxyethoxy]ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carboxylate;2-[8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxyethyl 8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;sulfur monoxide

2,3-bis[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy]propyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;4-tert-butyl-2-[3-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]sulfonyl]butoxy]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]phenol;2-[2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carbonyl]oxyethoxy]ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carboxylate;2-[8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxyethyl 8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;sulfur monoxide (PubChem CID 159775823) has the molecular formula C164H171N29O28S2 and a molecular weight of 3060.48 g/mol. Its IUPAC name is 2,3-bis[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy]propyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;4-tert-butyl-2-[3-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]sulfonyl]butoxy]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]phenol;2-[2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carbonyl]oxyethoxy]ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carboxylate;2-[8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxyethyl 8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;sulfur monoxide.

Molecular Properties

Compound Name2,3-bis[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy]propyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;4-tert-butyl-2-[3-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]sulfonyl]butoxy]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]phenol;2-[2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carbonyl]oxyethoxy]ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carboxylate;2-[8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxyethyl 8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;sulfur monoxide
PubChem CID159775823
Molecular FormulaC164H171N29O28S2
Molecular Weight3060.48 g/mol
Exact Mass3058.23
IUPAC Name2,3-bis[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy]propyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;4-tert-butyl-2-[3-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]sulfonyl]butoxy]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]phenol;2-[2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carbonyl]oxyethoxy]ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carboxylate;2-[8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxyethyl 8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;sulfur monoxide
SMILESCC(C)(C)c1ccc(O)c(-n2n3c4ccc(C(=O)OCC(COC(=O)c5ccc6c(c5)n5n(-c7cc(C(C)(C)C)ccc7O)n65)OC(=O)c5ccc6c(c5)n5n(-c7cc(C(C)(C)C)ccc7O)n65)cc4n23)c1.CC(C)(C)c1ccc(O)c(-n2n3c4ccc(OCCCCS(=O)(=O)c5ccc6c(c5)n5n(-c7cc(C(C)(C)C)ccc7O)n65)cc4n23)c1.CC(C)(C)c1ccc(O)c(-n2n3c4cccc(C(=O)OCCOCCOC(=O)c5cccc6c5n5n(-c7cc(C(C)(C)C)ccc7O)n65)c4n23)c1.CCN(CC)c1ccc(-n2n3c4ccc(C(=O)OCCOC(=O)c5ccc6c(c5)n5n(-c7ccc(N(CC)CC)cc7O)n65)cc4n23)c(O)c1.O=S
InChIInChI=1S/C54H53N9O9.C38H40N6O7.C36H38N8O6.C36H40N6O5S.OS/c1-52(2,3)33-13-19-46(64)43(25-33)61-55-37-16-10-30(22-40(37)58(55)61)49(67)70-28-36(72-51(69)32-12-18-39-42(24-32)60-57(39)63(60)45-27-35(54(7,8)9)15-21-48(45)66)29-71-50(68)31-11-17-38-41(23-31)59-56(38)62(59)44-26-34(53(4,5)6)14-20-47(44)65;1-37(2,3)23-13-15-31(45)29(21-23)41-39-27-11-7-9-25(33(27)43(39)41)35(47)50-19-17-49-18-20-51-36(48)26-10-8-12-28-34(26)44-40(28)42(44)30-22-24(38(4,5)6)14-16-32(30)46;1-5-37(6-2)25-11-15-29(33(45)21-25)41-39-27-13-9-23(19-31(27)43(39)41)35(47)49-17-18-50-36(48)24-10-14-28-32(20-24)44-40(28)42(44)30-16-12-26(22-34(30)46)38(7-3)8-4;1-35(2,3)23-9-15-33(43)31(19-23)41-37-27-13-11-25(21-29(27)39(37)41)47-17-7-8-18-48(45,46)26-12-14-28-30(22-26)40-38(28)42(40)32-20-24(36(4,5)6)10-16-34(32)44;1-2/h10-27,36,64-66H,28-29H2,1-9H3;7-16,21-22,45-46H,17-20H2,1-6H3;9-16,19-22,45-46H,5-8,17-18H2,1-4H3;9-16,19-22,43-44H,7-8,17-18H2,1-6H3;
InChIKeyNGSMIXYQESVISV-UHFFFAOYSA-N
XLogP27.06
TPSA566.07 Ų
H-Bond Donors9
H-Bond Acceptors58
Rotatable Bonds43
Heavy Atoms223
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003060.48
LogP ≤ 527.06
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1058

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2,3-bis[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy]propyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;4-tert-butyl-2-[3-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]sulfonyl]butoxy]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]phenol;2-[2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carbonyl]oxyethoxy]ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carboxylate;2-[8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxyethyl 8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;sulfur monoxide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy]propyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;4-tert-butyl-2-[3-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]sulfonyl]butoxy]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]phenol;2-[2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carbonyl]oxyethoxy]ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carboxylate;2-[8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxyethyl 8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;sulfur monoxide?
The IUPAC name of 2,3-bis[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy]propyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;4-tert-butyl-2-[3-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]sulfonyl]butoxy]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]phenol;2-[2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carbonyl]oxyethoxy]ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carboxylate;2-[8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxyethyl 8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;sulfur monoxide (CID 159775823) is 2,3-bis[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy]propyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;4-tert-butyl-2-[3-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]sulfonyl]butoxy]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]phenol;2-[2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carbonyl]oxyethoxy]ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carboxylate;2-[8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxyethyl 8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;sulfur monoxide.
What is the SMILES notation for 2,3-bis[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy]propyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;4-tert-butyl-2-[3-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]sulfonyl]butoxy]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]phenol;2-[2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carbonyl]oxyethoxy]ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carboxylate;2-[8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxyethyl 8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;sulfur monoxide?
The canonical SMILES for 2,3-bis[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy]propyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;4-tert-butyl-2-[3-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]sulfonyl]butoxy]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]phenol;2-[2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carbonyl]oxyethoxy]ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carboxylate;2-[8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxyethyl 8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;sulfur monoxide is CC(C)(C)c1ccc(O)c(-n2n3c4ccc(C(=O)OCC(COC(=O)c5ccc6c(c5)n5n(-c7cc(C(C)(C)C)ccc7O)n65)OC(=O)c5ccc6c(c5)n5n(-c7cc(C(C)(C)C)ccc7O)n65)cc4n23)c1.CC(C)(C)c1ccc(O)c(-n2n3c4ccc(OCCCCS(=O)(=O)c5ccc6c(c5)n5n(-c7cc(C(C)(C)C)ccc7O)n65)cc4n23)c1.CC(C)(C)c1ccc(O)c(-n2n3c4cccc(C(=O)OCCOCCOC(=O)c5cccc6c5n5n(-c7cc(C(C)(C)C)ccc7O)n65)c4n23)c1.CCN(CC)c1ccc(-n2n3c4ccc(C(=O)OCCOC(=O)c5ccc6c(c5)n5n(-c7ccc(N(CC)CC)cc7O)n65)cc4n23)c(O)c1.O=S.
What is the InChIKey of 2,3-bis[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy]propyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;4-tert-butyl-2-[3-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]sulfonyl]butoxy]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]phenol;2-[2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carbonyl]oxyethoxy]ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carboxylate;2-[8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxyethyl 8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;sulfur monoxide?
The InChIKey is NGSMIXYQESVISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H53N9O9.C38H40N6O7.C36H38N8O6.C36H40N6O5S.OS/c1-52(2,3)33-13-19-46(64)43(25-33)61-55-37-16-10-30(22-40(37)58(55)61)49(67)70-28-36(72-51(69)32-12-18-39-42(24-32)60-57(39)63(60)45-27-35(54(7,8)9)15-21-48(45)66)29-71-50(68)31-11-17-38-41(23-31)59-56(38)62(59)44-26-34(53(4,5)6)14-20-47(44)65;1-37(2,3)23-13-15-31(45)29(21-23)41-39-27-11-7-9-25(33(27)43(39)41)35(47)50-19-17-49-18-20-51-36(48)26-10-8-12-28-34(26)44-40(28)42(44)30-22-24(38(4,5)6)14-16-32(30)46;1-5-37(6-2)25-11-15-29(33(45)21-25)41-39-27-13-9-23(19-31(27)43(39)41)35(47)49-17-18-50-36(48)24-10-14-28-32(20-24)44-40(28)42(44)30-16-12-26(22-34(30)46)38(7-3)8-4;1-35(2,3)23-9-15-33(43)31(19-23)41-37-27-13-11-25(21-29(27)39(37)41)47-17-7-8-18-48(45,46)26-12-14-28-30(22-26)40-38(28)42(40)32-20-24(36(4,5)6)10-16-34(32)44;1-2/h10-27,36,64-66H,28-29H2,1-9H3;7-16,21-22,45-46H,17-20H2,1-6H3;9-16,19-22,45-46H,5-8,17-18H2,1-4H3;9-16,19-22,43-44H,7-8,17-18H2,1-6H3;.
What are the key properties of 2,3-bis[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy]propyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;4-tert-butyl-2-[3-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]sulfonyl]butoxy]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]phenol;2-[2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carbonyl]oxyethoxy]ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carboxylate;2-[8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxyethyl 8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;sulfur monoxide?
2,3-bis[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy]propyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;4-tert-butyl-2-[3-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]sulfonyl]butoxy]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]phenol;2-[2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carbonyl]oxyethoxy]ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carboxylate;2-[8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxyethyl 8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;sulfur monoxide has a molecular weight of 3060.48 g/mol, XLogP of 27.06, 43 rotatable bonds, 9 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxy]propyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;4-tert-butyl-2-[3-[4-[[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-3-yl]sulfonyl]butoxy]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-trien-8-yl]phenol;2-[2-[8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carbonyl]oxyethoxy]ethyl 8-(5-tert-butyl-2-hydroxyphenyl)-7,8,9-triazatricyclo[4.3.0.07,9]nona-1,3,5-triene-2-carboxylate;2-[8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carbonyl]oxyethyl 8-[4-(diethylamino)-2-hydroxyphenyl]-7,8,9-triazatricyclo[4.3.0.07,9]nona-1(6),2,4-triene-3-carboxylate;sulfur monoxide is sourced from PubChem (CID 159775823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).