8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10E)-2,10-ditert-butyl-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C102H87BN4S2 — CID 168725654

About 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10E)-2,10-ditert-butyl-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10E)-2,10-ditert-butyl-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 168725654) has the molecular formula C102H87BN4S2 and a molecular weight of 1443.79 g/mol. Its IUPAC name is 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10E)-2,10-ditert-butyl-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10E)-2,10-ditert-butyl-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 168725654
• Molecular Formula: C102H87BN4S2
• Molecular Weight: 1443.79 g/mol
• Exact Mass: 1442.65
• IUPAC Name: 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10E)-2,10-ditert-butyl-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)/C1=C/c2c(n(-c3ccc4c(c3)N(c3ccc(C(C)(C)C)cc3-c3ccccc3)c3cc(-c5cccc6c5sc5ccc7sc8ccccc8c7c56)cc5c3B4c3ccc(-n4c6ccccc6c6ccccc64)cc3N5c3ccc(C(C)(C)C)cc3-c3ccccc3)c3ccc(C(C)(C)C)cc23)C/C=C\C1
• InChI: InChI=1S/C102H87BN4S2/c1-99(2,3)65-32-19-23-40-84-78(58-65)79-59-68(102(10,11)12)44-51-87(79)105(84)70-46-48-81-89(61-70)107(86-50-43-67(101(7,8)9)57-77(86)63-30-17-14-18-31-63)91-55-64(71-36-27-37-75-96-94(109-98(71)75)53-52-93-95(96)74-35-22-26-41-92(74)108-93)54-90-97(91)103(81)80-47-45-69(104-82-38-24-20-33-72(82)73-34-21-25-39-83(73)104)60-88(80)106(90)85-49-42-66(100(4,5)6)56-76(85)62-28-15-13-16-29-62/h13-31,33-39,41-61H,32,40H2,1-12H3/b23-19-,65-58+
• InChIKey: DJCBSDQSTGJWCB-PFSNACMESA-N
• XLogP: 27.37
• TPSA: 16.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1443.79
LogP ≤ 5	27.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10E)-2,10-ditert-butyl-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10E)-2,10-ditert-butyl-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 168725654) is 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10E)-2,10-ditert-butyl-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10E)-2,10-ditert-butyl-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10E)-2,10-ditert-butyl-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)/C1=C/c2c(n(-c3ccc4c(c3)N(c3ccc(C(C)(C)C)cc3-c3ccccc3)c3cc(-c5cccc6c5sc5ccc7sc8ccccc8c7c56)cc5c3B4c3ccc(-n4c6ccccc6c6ccccc64)cc3N5c3ccc(C(C)(C)C)cc3-c3ccccc3)c3ccc(C(C)(C)C)cc23)C/C=C\C1.

What is the InChIKey of 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10E)-2,10-ditert-butyl-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is DJCBSDQSTGJWCB-PFSNACMESA-N. The full InChI is InChI=1S/C102H87BN4S2/c1-99(2,3)65-32-19-23-40-84-78(58-65)79-59-68(102(10,11)12)44-51-87(79)105(84)70-46-48-81-89(61-70)107(86-50-43-67(101(7,8)9)57-77(86)63-30-17-14-18-31-63)91-55-64(71-36-27-37-75-96-94(109-98(71)75)53-52-93-95(96)74-35-22-26-41-92(74)108-93)54-90-97(91)103(81)80-47-45-69(104-82-38-24-20-33-72(82)73-34-21-25-39-83(73)104)60-88(80)106(90)85-49-42-66(100(4,5)6)56-76(85)62-28-15-13-16-29-62/h13-31,33-39,41-61H,32,40H2,1-12H3/b23-19-,65-58+.

What are the key properties of 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10E)-2,10-ditert-butyl-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10E)-2,10-ditert-butyl-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1443.79 g/mol, XLogP of 27.37, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-17-[(7Z,10E)-2,10-ditert-butyl-6,9-dihydrocycloocta[b]indol-5-yl]-11-(9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 168725654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).