9-[14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-11-(9-oxa-14-thiapentacyclo[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-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

C77H49BN4O2S — CID 174076395

About 9-[14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-11-(9-oxa-14-thiapentacyclo[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-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-[14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-11-(9-oxa-14-thiapentacyclo[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-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 174076395) has the molecular formula C77H49BN4O2S and a molecular weight of 1105.14 g/mol. Its IUPAC name is 9-[14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-11-(9-oxa-14-thiapentacyclo[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-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-[14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-11-(9-oxa-14-thiapentacyclo[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-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: 174076395
• Molecular Formula: C77H49BN4O2S
• Molecular Weight: 1105.14 g/mol
• Exact Mass: 1104.37
• IUPAC Name: 9-[14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-11-(9-oxa-14-thiapentacyclo[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-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(-c5cccc6c5oc5ccc7sc8ccccc8c7c56)cc2c43)c(-c2ccccc2)c1
• InChI: InChI=1S/C77H49BN4O2S/c1-77(2,3)48-29-35-64(57(41-48)46-16-5-4-6-17-46)82-66-42-49(80-63-26-13-9-20-54(63)58-38-45(44-79)28-34-65(58)80)30-32-59(66)78-60-33-31-50(81-61-24-11-7-18-52(61)53-19-8-12-25-62(53)81)43-69(60)83-70-40-47(39-67(82)75(70)78)51-22-15-23-56-73-68(84-76(51)56)36-37-72-74(73)55-21-10-14-27-71(55)85-72/h4-43H,1-3H3
• InChIKey: NFGDFIDBFHZITH-UHFFFAOYSA-N
• XLogP: 19.06
• TPSA: 59.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1105.14
LogP ≤ 5	19.06
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-[14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-11-(9-oxa-14-thiapentacyclo[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-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-[14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-11-(9-oxa-14-thiapentacyclo[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-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 174076395) is 9-[14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-11-(9-oxa-14-thiapentacyclo[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-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-[14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-11-(9-oxa-14-thiapentacyclo[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-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-[14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-11-(9-oxa-14-thiapentacyclo[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-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(-c5cccc6c5oc5ccc7sc8ccccc8c7c56)cc2c43)c(-c2ccccc2)c1.

What is the InChIKey of 9-[14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-11-(9-oxa-14-thiapentacyclo[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-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 NFGDFIDBFHZITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H49BN4O2S/c1-77(2,3)48-29-35-64(57(41-48)46-16-5-4-6-17-46)82-66-42-49(80-63-26-13-9-20-54(63)58-38-45(44-79)28-34-65(58)80)30-32-59(66)78-60-33-31-50(81-61-24-11-7-18-52(61)53-19-8-12-25-62(53)81)43-69(60)83-70-40-47(39-67(82)75(70)78)51-22-15-23-56-73-68(84-76(51)56)36-37-72-74(73)55-21-10-14-27-71(55)85-72/h4-43H,1-3H3.

What are the key properties of 9-[14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-11-(9-oxa-14-thiapentacyclo[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-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-[14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-11-(9-oxa-14-thiapentacyclo[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-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 1105.14 g/mol, XLogP of 19.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[14-(4-tert-butyl-2-phenylphenyl)-5-carbazol-9-yl-11-(9-oxa-14-thiapentacyclo[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-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 174076395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).