15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-28-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene

C94H80B2N4OS — CID 177116320

IUPAC15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-28-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc4c5c(c3)Sc3cc6c(cc3B5c3ccccc3O4)B3c4ccccc4N(c4ccccc4)c4cc(-n5c7cc(C(C)(C)C)ccc7c7ccc(C(C)(C)C)cc75)cc(c43)N6c3c(-c4ccccc4)cccc3-c3ccccc3)c2c1
InChIInChI=1S/C94H80B2N4OS/c1-91(2,3)59-39-43-68-69-44-40-60(92(4,5)6)48-78(69)98(77(68)47-59)64-51-82-88-83(52-64)100(90-66(57-27-16-13-17-28-57)33-26-34-67(90)58-29-18-14-19-30-58)81-56-86-75(55-74(81)95(88)72-35-22-24-37-76(72)97(82)63-31-20-15-21-32-63)96-73-36-23-25-38-84(73)101-85-53-65(54-87(102-86)89(85)96)99-79-49-61(93(7,8)9)41-45-70(79)71-46-42-62(50-80(71)99)94(10,11)12/h13-56H,1-12H3
InChIKeyBVXRFXDHASYFKE-UHFFFAOYSA-N
MW1335.39 g/mol
LogP21.57
Rot. Bonds6

About 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-28-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene

15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-28-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene (PubChem CID 177116320) has the molecular formula C94H80B2N4OS and a molecular weight of 1335.39 g/mol. Its IUPAC name is 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-28-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

Compound Name15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-28-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
PubChem CID177116320
Molecular FormulaC94H80B2N4OS
Molecular Weight1335.39 g/mol
Exact Mass1334.62
IUPAC Name15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-28-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
SMILESCC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc4c5c(c3)Sc3cc6c(cc3B5c3ccccc3O4)B3c4ccccc4N(c4ccccc4)c4cc(-n5c7cc(C(C)(C)C)ccc7c7ccc(C(C)(C)C)cc75)cc(c43)N6c3c(-c4ccccc4)cccc3-c3ccccc3)c2c1
InChIInChI=1S/C94H80B2N4OS/c1-91(2,3)59-39-43-68-69-44-40-60(92(4,5)6)48-78(69)98(77(68)47-59)64-51-82-88-83(52-64)100(90-66(57-27-16-13-17-28-57)33-26-34-67(90)58-29-18-14-19-30-58)81-56-86-75(55-74(81)95(88)72-35-22-24-37-76(72)97(82)63-31-20-15-21-32-63)96-73-36-23-25-38-84(73)101-85-53-65(54-87(102-86)89(85)96)99-79-49-61(93(7,8)9)41-45-70(79)71-46-42-62(50-80(71)99)94(10,11)12/h13-56H,1-12H3
InChIKeyBVXRFXDHASYFKE-UHFFFAOYSA-N
XLogP21.57
TPSA25.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001335.39
LogP ≤ 521.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-28-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene with MolForge

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Related Compounds

15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-18,28-diphenyl-12-thia-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23,25,27(35),29,31,33-pentadecaene
CID 164732796
15-(3,6-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-N,N,12,28-tetraphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-25-amine
CID 164732983
22-[2,6-bis(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164833093
22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(2-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164833115
22-[2,6-bis(4-tert-butylphenyl)phenyl]-28-phenyl-15-N,25-N-bis(3-phenylphenyl)-15-N,25-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;22-[2,6-bis(4-tert-butylphenyl)phenyl]-15-N,15-N,28-triphenyl-25-N-(3-phenylphenyl)-25-N-(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;22-[2,6-bis(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 167669671
22-[2-(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;22-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N,15-N-bis(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,25-N,28-triphenyl-22-(2-phenylphenyl)-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 167575982
22-[2-(4-tert-butylphenyl)phenyl]-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;22-(2-carbazol-9-yl-6-phenylphenyl)-15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-22-(2-phenylphenyl)-12,18-dithia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;15-N,15-N,25-N,25-N,28-pentakis-phenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 167665413
17-(3-tert-butylcarbazol-9-yl)-11-carbazol-9-yl-5-(3,6-ditert-butylcarbazol-9-yl)-14-(2,6-diphenylphenyl)-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 169038304
25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N-triphenyl-22-(2-phenylphenyl)-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164833000
15,25-ditert-butyl-12,28-bis(2,6-diphenylphenyl)-22-triphenylen-2-yl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
CID 168843341
18-[2-(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-[2-(4-tert-butylphenyl)phenyl]-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;18-(2,6-diphenylphenyl)-25-N,25-N,28-triphenyl-15-N-(3-phenylphenyl)-15-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine;25-N,25-N,28-triphenyl-15-N,18-bis(2-phenylphenyl)-15-N-(4-phenylphenyl)-12-oxa-22-thia-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 167570678
9,31-ditert-butyl-18-(4-tert-butylphenyl)-15,25-di(carbazol-9-yl)-22-(2,6-diphenylphenyl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene;9,31-ditert-butyl-18-(4-tert-butylphenyl)-22-(2,6-diphenylphenyl)-15,25-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6(11),7,9,13,15,17(36),19,23(35),24,26,29(34),30,32-pentadecaene;25-(2,7-ditert-butylcarbazol-9-yl)-18-(2,6-diphenylphenyl)-N,N,22-triphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaen-15-amine;25-(3,6-ditert-butylcarbazol-9-yl)-18-(2,6-diphenylphenyl)-N,N,22-triphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaen-15-amine;18-(2,6-diphenylphenyl)-25-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,22-triphenyl-12,28-dioxa-18,22-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaen-15-amine
CID 165046420

Frequently Asked Questions

What is the IUPAC name of 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-28-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?
The IUPAC name of 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-28-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene (CID 177116320) is 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-28-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene.
What is the SMILES notation for 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-28-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?
The canonical SMILES for 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-28-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene is CC(C)(C)c1ccc2c3ccc(C(C)(C)C)cc3n(-c3cc4c5c(c3)Sc3cc6c(cc3B5c3ccccc3O4)B3c4ccccc4N(c4ccccc4)c4cc(-n5c7cc(C(C)(C)C)ccc7c7ccc(C(C)(C)C)cc75)cc(c43)N6c3c(-c4ccccc4)cccc3-c3ccccc3)c2c1.
What is the InChIKey of 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-28-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?
The InChIKey is BVXRFXDHASYFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H80B2N4OS/c1-91(2,3)59-39-43-68-69-44-40-60(92(4,5)6)48-78(69)98(77(68)47-59)64-51-82-88-83(52-64)100(90-66(57-27-16-13-17-28-57)33-26-34-67(90)58-29-18-14-19-30-58)81-56-86-75(55-74(81)95(88)72-35-22-24-37-76(72)97(82)63-31-20-15-21-32-63)96-73-36-23-25-38-84(73)101-85-53-65(54-87(102-86)89(85)96)99-79-49-61(93(7,8)9)41-45-70(79)71-46-42-62(50-80(71)99)94(10,11)12/h13-56H,1-12H3.
What are the key properties of 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-28-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene?
15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-28-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene has a molecular weight of 1335.39 g/mol, XLogP of 21.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 15,25-bis(2,7-ditert-butylcarbazol-9-yl)-22-(2,6-diphenylphenyl)-28-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 177116320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).