9-[11-(17-tert-butyl-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-7-yl)-14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-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-nonaen-17-yl]carbazole-3-carbonitrile

C81H57BN4O2S — CID 174076403

About 9-[11-(17-tert-butyl-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-7-yl)-14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-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-nonaen-17-yl]carbazole-3-carbonitrile

9-[11-(17-tert-butyl-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-7-yl)-14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-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-nonaen-17-yl]carbazole-3-carbonitrile (PubChem CID 174076403) has the molecular formula C81H57BN4O2S and a molecular weight of 1161.25 g/mol. Its IUPAC name is 9-[11-(17-tert-butyl-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-7-yl)-14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-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-nonaen-17-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[11-(17-tert-butyl-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-7-yl)-14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-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-nonaen-17-yl]carbazole-3-carbonitrile
• PubChem CID: 174076403
• Molecular Formula: C81H57BN4O2S
• Molecular Weight: 1161.25 g/mol
• Exact Mass: 1160.43
• IUPAC Name: 9-[11-(17-tert-butyl-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-7-yl)-14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-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-nonaen-17-yl]carbazole-3-carbonitrile
• SMILES: CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5cc(C#N)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4Oc4cc(-c5cccc6c5oc5ccc7sc8cc(C(C)(C)C)ccc8c7c56)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C81H57BN4O2S/c1-80(2,3)50-29-36-67(60(42-50)48-17-8-7-9-18-48)86-69-44-52(84-66-26-15-12-21-57(66)61-39-47(46-83)27-35-68(61)84)30-33-62(69)82-63-34-31-53(85-64-24-13-10-19-55(64)56-20-11-14-25-65(56)85)45-72(63)87-73-41-49(40-70(86)78(73)82)54-22-16-23-59-76-71(88-79(54)59)37-38-74-77(76)58-32-28-51(81(4,5)6)43-75(58)89-74/h7-45H,1-6H3
• InChIKey: FSUGUZKFOPUMIS-UHFFFAOYSA-N
• XLogP: 20.35
• TPSA: 59.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1161.25
LogP ≤ 5	20.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[11-(17-tert-butyl-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-7-yl)-14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-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-nonaen-17-yl]carbazole-3-carbonitrile?

The IUPAC name of 9-[11-(17-tert-butyl-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-7-yl)-14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-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-nonaen-17-yl]carbazole-3-carbonitrile (CID 174076403) is 9-[11-(17-tert-butyl-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-7-yl)-14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-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-nonaen-17-yl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[11-(17-tert-butyl-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-7-yl)-14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-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-nonaen-17-yl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[11-(17-tert-butyl-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-7-yl)-14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-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-nonaen-17-yl]carbazole-3-carbonitrile is CC(C)(C)c1ccc(N2c3cc(-n4c5ccccc5c5cc(C#N)ccc54)ccc3B3c4ccc(-n5c6ccccc6c6ccccc65)cc4Oc4cc(-c5cccc6c5oc5ccc7sc8cc(C(C)(C)C)ccc8c7c56)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 9-[11-(17-tert-butyl-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-7-yl)-14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-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-nonaen-17-yl]carbazole-3-carbonitrile?

The InChIKey is FSUGUZKFOPUMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H57BN4O2S/c1-80(2,3)50-29-36-67(60(42-50)48-17-8-7-9-18-48)86-69-44-52(84-66-26-15-12-21-57(66)61-39-47(46-83)27-35-68(61)84)30-33-62(69)82-63-34-31-53(85-64-24-13-10-19-55(64)56-20-11-14-25-65(56)85)45-72(63)87-73-41-49(40-70(86)78(73)82)54-22-16-23-59-76-71(88-79(54)59)37-38-74-77(76)58-32-28-51(81(4,5)6)43-75(58)89-74/h7-45H,1-6H3.

What are the key properties of 9-[11-(17-tert-butyl-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-7-yl)-14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-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-nonaen-17-yl]carbazole-3-carbonitrile?

9-[11-(17-tert-butyl-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-7-yl)-14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-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-nonaen-17-yl]carbazole-3-carbonitrile has a molecular weight of 1161.25 g/mol, XLogP of 20.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[11-(17-tert-butyl-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaen-7-yl)-14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-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-nonaen-17-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 174076403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).