6,15-dibromo-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole

C166H188B2Br2N2O4S4 — CID 159040960

IUPAC6,15-dibromo-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole
SMILESCCCCCCCCCCCCCCCCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCCCCCCCCCCCCCn1c2cc(C)ccc2c2ccc(-c3cc4c(s3)-c3cc5c(cc3C4(c3ccc(C)cc3)c3ccc(C)cc3)-c3sc(C)cc3C5(c3ccc(C)cc3)c3ccc(C)cc3)cc21.Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc(Br)cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(Br)sc2-4)cc1
InChIInChI=1S/C78H85NS2.C44H71B2NO4.C44H32Br2S2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-46-79-72-47-57(6)34-44-64(72)65-45-35-59(49-73(65)79)74-52-71-76(81-74)67-51-68-66(50-69(67)78(71,62-40-30-55(4)31-41-62)63-42-32-56(5)33-43-63)75-70(48-58(7)80-75)77(68,60-36-26-53(2)27-37-60)61-38-28-54(3)29-39-61;1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-47-39-33-35(45-48-41(2,3)42(4,5)49-45)28-30-37(39)38-31-29-36(34-40(38)47)46-50-43(6,7)44(8,9)51-46;1-25-5-13-29(14-6-25)43(30-15-7-26(2)8-16-30)35-21-34-36(22-33(35)41-37(43)23-39(45)47-41)44(31-17-9-27(3)10-18-31,32-19-11-28(4)12-20-32)38-24-40(46)48-42(34)38/h26-45,47-52H,8-25,46H2,1-7H3;28-31,33-34H,10-27,32H2,1-9H3;5-24H,1-4H3
InChIKeyJWAXKUAVOQVMIA-UHFFFAOYSA-N
MW2585.04 g/mol
LogP47.93
Rot. Bonds49

About 6,15-dibromo-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole

6,15-dibromo-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole (PubChem CID 159040960) has the molecular formula C166H188B2Br2N2O4S4 and a molecular weight of 2585.04 g/mol. Its IUPAC name is 6,15-dibromo-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole.

Molecular Properties

Compound Name6,15-dibromo-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole
PubChem CID159040960
Molecular FormulaC166H188B2Br2N2O4S4
Molecular Weight2585.04 g/mol
Exact Mass2581.20
IUPAC Name6,15-dibromo-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole
SMILESCCCCCCCCCCCCCCCCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCCCCCCCCCCCCCn1c2cc(C)ccc2c2ccc(-c3cc4c(s3)-c3cc5c(cc3C4(c3ccc(C)cc3)c3ccc(C)cc3)-c3sc(C)cc3C5(c3ccc(C)cc3)c3ccc(C)cc3)cc21.Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc(Br)cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(Br)sc2-4)cc1
InChIInChI=1S/C78H85NS2.C44H71B2NO4.C44H32Br2S2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-46-79-72-47-57(6)34-44-64(72)65-45-35-59(49-73(65)79)74-52-71-76(81-74)67-51-68-66(50-69(67)78(71,62-40-30-55(4)31-41-62)63-42-32-56(5)33-43-63)75-70(48-58(7)80-75)77(68,60-36-26-53(2)27-37-60)61-38-28-54(3)29-39-61;1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-47-39-33-35(45-48-41(2,3)42(4,5)49-45)28-30-37(39)38-31-29-36(34-40(38)47)46-50-43(6,7)44(8,9)51-46;1-25-5-13-29(14-6-25)43(30-15-7-26(2)8-16-30)35-21-34-36(22-33(35)41-37(43)23-39(45)47-41)44(31-17-9-27(3)10-18-31,32-19-11-28(4)12-20-32)38-24-40(46)48-42(34)38/h26-45,47-52H,8-25,46H2,1-7H3;28-31,33-34H,10-27,32H2,1-9H3;5-24H,1-4H3
InChIKeyJWAXKUAVOQVMIA-UHFFFAOYSA-N
XLogP47.93
TPSA46.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds49
Heavy Atoms180
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002585.04
LogP ≤ 547.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 6,15-dibromo-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15-dibromo-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole?
The IUPAC name of 6,15-dibromo-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole (CID 159040960) is 6,15-dibromo-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole.
What is the SMILES notation for 6,15-dibromo-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole?
The canonical SMILES for 6,15-dibromo-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole is CCCCCCCCCCCCCCCCCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CCCCCCCCCCCCCCCCCCCCn1c2cc(C)ccc2c2ccc(-c3cc4c(s3)-c3cc5c(cc3C4(c3ccc(C)cc3)c3ccc(C)cc3)-c3sc(C)cc3C5(c3ccc(C)cc3)c3ccc(C)cc3)cc21.Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc(Br)cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2cc(Br)sc2-4)cc1.
What is the InChIKey of 6,15-dibromo-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole?
The InChIKey is JWAXKUAVOQVMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H85NS2.C44H71B2NO4.C44H32Br2S2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-46-79-72-47-57(6)34-44-64(72)65-45-35-59(49-73(65)79)74-52-71-76(81-74)67-51-68-66(50-69(67)78(71,62-40-30-55(4)31-41-62)63-42-32-56(5)33-43-63)75-70(48-58(7)80-75)77(68,60-36-26-53(2)27-37-60)61-38-28-54(3)29-39-61;1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-32-47-39-33-35(45-48-41(2,3)42(4,5)49-45)28-30-37(39)38-31-29-36(34-40(38)47)46-50-43(6,7)44(8,9)51-46;1-25-5-13-29(14-6-25)43(30-15-7-26(2)8-16-30)35-21-34-36(22-33(35)41-37(43)23-39(45)47-41)44(31-17-9-27(3)10-18-31,32-19-11-28(4)12-20-32)38-24-40(46)48-42(34)38/h26-45,47-52H,8-25,46H2,1-7H3;28-31,33-34H,10-27,32H2,1-9H3;5-24H,1-4H3.
What are the key properties of 6,15-dibromo-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole?
6,15-dibromo-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole has a molecular weight of 2585.04 g/mol, XLogP of 47.93, 49 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15-dibromo-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene;9-icosyl-2,7-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole;9-icosyl-2-methyl-7-[15-methyl-9,9,18,18-tetrakis(4-methylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]carbazole is sourced from PubChem (CID 159040960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).