9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine

C170H133BrN6O4S2 — CID 158965669

IUPAC9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine
SMILESBrc1ccccc1N1c2ccccc2Sc2ccccc21.CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(O)c2ccccc2N2c3ccccc3Sc3ccccc32)cc1.CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3=O)cc1
InChIInChI=1S/C85H67N3O2S.C67H54N2O2.C18H12BrNS/c1-83(2,3)59-41-49-63(50-42-59)86(61-45-37-57(38-46-61)55-23-9-7-10-24-55)74-53-69-79(66-28-14-13-27-65(66)74)81-70(85(69,89)68-30-16-17-31-71(68)88-72-32-18-21-35-77(72)91-78-36-22-19-33-73(78)88)54-75(80-67-29-15-20-34-76(67)90-82(80)81)87(64-51-43-60(44-52-64)84(4,5)6)62-47-39-58(40-48-62)56-25-11-8-12-26-56;1-66(2,3)47-29-37-51(38-30-47)68(49-33-25-45(26-34-49)43-17-9-7-10-18-43)58-41-56-61(54-22-14-13-21-53(54)58)63-57(64(56)70)42-59(62-55-23-15-16-24-60(55)71-65(62)63)69(52-39-31-48(32-40-52)67(4,5)6)50-35-27-46(28-36-50)44-19-11-8-12-20-44;19-13-7-1-2-8-14(13)20-15-9-3-5-11-17(15)21-18-12-6-4-10-16(18)20/h7-54,89H,1-6H3;7-42H,1-6H3;1-12H
InChIKeyJNEACGXOJYMASN-UHFFFAOYSA-N
MW2468.01 g/mol
LogP49.01
Rot. Bonds19

About 9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine

9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine (PubChem CID 158965669) has the molecular formula C170H133BrN6O4S2 and a molecular weight of 2468.01 g/mol. Its IUPAC name is 9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine.

Molecular Properties

Compound Name9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine
PubChem CID158965669
Molecular FormulaC170H133BrN6O4S2
Molecular Weight2468.01 g/mol
Exact Mass2464.90
IUPAC Name9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine
SMILESBrc1ccccc1N1c2ccccc2Sc2ccccc21.CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(O)c2ccccc2N2c3ccccc3Sc3ccccc32)cc1.CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3=O)cc1
InChIInChI=1S/C85H67N3O2S.C67H54N2O2.C18H12BrNS/c1-83(2,3)59-41-49-63(50-42-59)86(61-45-37-57(38-46-61)55-23-9-7-10-24-55)74-53-69-79(66-28-14-13-27-65(66)74)81-70(85(69,89)68-30-16-17-31-71(68)88-72-32-18-21-35-77(72)91-78-36-22-19-33-73(78)88)54-75(80-67-29-15-20-34-76(67)90-82(80)81)87(64-51-43-60(44-52-64)84(4,5)6)62-47-39-58(40-48-62)56-25-11-8-12-26-56;1-66(2,3)47-29-37-51(38-30-47)68(49-33-25-45(26-34-49)43-17-9-7-10-18-43)58-41-56-61(54-22-14-13-21-53(54)58)63-57(64(56)70)42-59(62-55-23-15-16-24-60(55)71-65(62)63)69(52-39-31-48(32-40-52)67(4,5)6)50-35-27-46(28-36-50)44-19-11-8-12-20-44;19-13-7-1-2-8-14(13)20-15-9-3-5-11-17(15)21-18-12-6-4-10-16(18)20/h7-54,89H,1-6H3;7-42H,1-6H3;1-12H
InChIKeyJNEACGXOJYMASN-UHFFFAOYSA-N
XLogP49.01
TPSA83.02 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms183
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002468.01
LogP ≤ 549.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze 9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine with MolForge

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Related Compounds

12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-15-[2-(10-ethylphenazin-5-yl)phenyl]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-ol;5-(2-bromophenyl)-10-ethylphenazine;12-(4-tert-butyl-N-(3-methylphenyl)anilino)-18-[N-(3-methylphenyl)-4-(2-methylpropan-2-yl)anilino]-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one
CID 159601011
9-N,9-N,15-N,15-N-tetrakis(4-tert-butylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine
CID 118688084
N-(4-tert-butylphenyl)-N-(4-phenylphenyl)spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-15-amine
CID 129130281
9-N,15-N-bis(4-tert-butylphenyl)-9-N,15-N-bis[4-(trimethyl-λ4-sulfanyl)phenyl]spiro[23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene-12,9'-fluorene]-9,15-diamine
CID 130248084
12-N-(4-tert-butylphenyl)-18-N,18-N-diphenyl-12-N-(4-phenylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,18-N-diphenyl-12-N,18-N-bis(4-phenylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N-naphthalen-2-yl-18-N,18-N-diphenyl-12-N-(4-phenylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine;12-N,18-N,18-N-tris(4-tert-butylphenyl)-12-N-(4-phenylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,9'-fluorene]-12,18-diamine
CID 163642963
12-N,18-N-diphenyl-12-N,18-N-bis(4-trimethylsilylphenyl)spiro[10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaene-15,14'-8-thia-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene]-12,18-diamine
CID 153444083
N-(4-tert-butylphenyl)-N-(2,4-diphenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-amine
CID 129130259
12,18-bis(4-tert-butyl-N-(3-methylphenyl)anilino)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one
CID 146209949
1-bromo-2-phenylbenzene;12,18-dibromo-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-one;12,18-dibromo-15-(2-phenylphenyl)-10,26-dioxaheptacyclo[14.11.0.02,14.03,11.04,9.019,27.020,25]heptacosa-1(27),2,4,6,8,11,13,16,18,20,22,24-dodecaen-15-ol
CID 157433927
N,N-bis(4-phenylphenyl)spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-5'-amine
CID 129130268
12-N-phenyl-12-N,18-N,18-N-tris(4-phenylphenyl)spiro[4,26-dioxaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-selenoxanthene]-12,18-diamine
CID 140764957
6-N,6-N,31-N,31-N-tetrakis(4-tert-butylphenyl)-3,3,34,34-tetramethyl-14,29-dioxanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4,6,8,10,12,15,18,21,23,25,27,30,32-pentadecaene-6,31-diamine
CID 134561474

Frequently Asked Questions

What is the IUPAC name of 9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine?
The IUPAC name of 9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine (CID 158965669) is 9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine.
What is the SMILES notation for 9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine?
The canonical SMILES for 9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine is Brc1ccccc1N1c2ccccc2Sc2ccccc21.CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3(O)c2ccccc2N2c3ccccc3Sc3ccccc32)cc1.CC(C)(C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cc3c(c4ccccc24)-c2c(cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(C(C)(C)C)cc4)c4c2oc2ccccc24)C3=O)cc1.
What is the InChIKey of 9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine?
The InChIKey is JNEACGXOJYMASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H67N3O2S.C67H54N2O2.C18H12BrNS/c1-83(2,3)59-41-49-63(50-42-59)86(61-45-37-57(38-46-61)55-23-9-7-10-24-55)74-53-69-79(66-28-14-13-27-65(66)74)81-70(85(69,89)68-30-16-17-31-71(68)88-72-32-18-21-35-77(72)91-78-36-22-19-33-73(78)88)54-75(80-67-29-15-20-34-76(67)90-82(80)81)87(64-51-43-60(44-52-64)84(4,5)6)62-47-39-58(40-48-62)56-25-11-8-12-26-56;1-66(2,3)47-29-37-51(38-30-47)68(49-33-25-45(26-34-49)43-17-9-7-10-18-43)58-41-56-61(54-22-14-13-21-53(54)58)63-57(64(56)70)42-59(62-55-23-15-16-24-60(55)71-65(62)63)69(52-39-31-48(32-40-52)67(4,5)6)50-35-27-46(28-36-50)44-19-11-8-12-20-44;19-13-7-1-2-8-14(13)20-15-9-3-5-11-17(15)21-18-12-6-4-10-16(18)20/h7-54,89H,1-6H3;7-42H,1-6H3;1-12H.
What are the key properties of 9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine?
9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine has a molecular weight of 2468.01 g/mol, XLogP of 49.01, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-one;9,15-bis(N-(4-tert-butylphenyl)-4-phenylanilino)-12-(2-phenothiazin-10-ylphenyl)-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaen-12-ol;10-(2-bromophenyl)phenothiazine is sourced from PubChem (CID 158965669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).