13-[1-phenyl-4-[22-(1-phenylcarbazol-9-yl)-4-thia-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5(10),6,8,12,16,18,20,23(27),24-dodecaen-7-yl]carbazol-9-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile

C79H45B2N5S — CID 156881637

About 13-[1-phenyl-4-[22-(1-phenylcarbazol-9-yl)-4-thia-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5(10),6,8,12,16,18,20,23(27),24-dodecaen-7-yl]carbazol-9-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile

13-[1-phenyl-4-[22-(1-phenylcarbazol-9-yl)-4-thia-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5(10),6,8,12,16,18,20,23(27),24-dodecaen-7-yl]carbazol-9-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile (PubChem CID 156881637) has the molecular formula C79H45B2N5S and a molecular weight of 1117.96 g/mol. Its IUPAC name is 13-[1-phenyl-4-[22-(1-phenylcarbazol-9-yl)-4-thia-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5(10),6,8,12,16,18,20,23(27),24-dodecaen-7-yl]carbazol-9-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile.

Molecular Properties

• Compound Name: 13-[1-phenyl-4-[22-(1-phenylcarbazol-9-yl)-4-thia-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5(10),6,8,12,16,18,20,23(27),24-dodecaen-7-yl]carbazol-9-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile
• PubChem CID: 156881637
• Molecular Formula: C79H45B2N5S
• Molecular Weight: 1117.96 g/mol
• Exact Mass: 1117.36
• IUPAC Name: 13-[1-phenyl-4-[22-(1-phenylcarbazol-9-yl)-4-thia-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5(10),6,8,12,16,18,20,23(27),24-dodecaen-7-yl]carbazol-9-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile
• SMILES: N#Cc1ccc2c3ccccc3n3c2c1B(n1c2ccccc2c2c(-c4ccc5c(c4)sc4c5ccc5c4c4cccc6c4n5-c4ccccc4B6n4c5ccccc5c5cccc(-c6ccccc6)c54)ccc(-c4ccccc4)c21)c1ccccc1-3
• InChI: InChI=1S/C79H45B2N5S/c82-46-50-38-40-58-54-23-7-12-32-65(54)83-69-36-16-11-30-63(69)81(74(50)78(58)83)86-67-34-14-9-25-60(67)72-51(41-42-53(77(72)86)48-21-5-2-6-22-48)49-37-39-56-59-43-44-70-73(79(59)87-71(56)45-49)61-28-18-31-64-76(61)84(70)68-35-15-10-29-62(68)80(64)85-66-33-13-8-24-55(66)57-27-17-26-52(75(57)85)47-19-3-1-4-20-47/h1-45H
• InChIKey: KXRNQXHWFKDBPV-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 43.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1117.96
LogP ≤ 5	17.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[1-phenyl-4-[22-(1-phenylcarbazol-9-yl)-4-thia-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5(10),6,8,12,16,18,20,23(27),24-dodecaen-7-yl]carbazol-9-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile?

The IUPAC name of 13-[1-phenyl-4-[22-(1-phenylcarbazol-9-yl)-4-thia-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5(10),6,8,12,16,18,20,23(27),24-dodecaen-7-yl]carbazol-9-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile (CID 156881637) is 13-[1-phenyl-4-[22-(1-phenylcarbazol-9-yl)-4-thia-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5(10),6,8,12,16,18,20,23(27),24-dodecaen-7-yl]carbazol-9-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile.

What is the SMILES notation for 13-[1-phenyl-4-[22-(1-phenylcarbazol-9-yl)-4-thia-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5(10),6,8,12,16,18,20,23(27),24-dodecaen-7-yl]carbazol-9-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile?

The canonical SMILES for 13-[1-phenyl-4-[22-(1-phenylcarbazol-9-yl)-4-thia-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5(10),6,8,12,16,18,20,23(27),24-dodecaen-7-yl]carbazol-9-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile is N#Cc1ccc2c3ccccc3n3c2c1B(n1c2ccccc2c2c(-c4ccc5c(c4)sc4c5ccc5c4c4cccc6c4n5-c4ccccc4B6n4c5ccccc5c5cccc(-c6ccccc6)c54)ccc(-c4ccccc4)c21)c1ccccc1-3.

What is the InChIKey of 13-[1-phenyl-4-[22-(1-phenylcarbazol-9-yl)-4-thia-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5(10),6,8,12,16,18,20,23(27),24-dodecaen-7-yl]carbazol-9-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile?

The InChIKey is KXRNQXHWFKDBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H45B2N5S/c82-46-50-38-40-58-54-23-7-12-32-65(54)83-69-36-16-11-30-63(69)81(74(50)78(58)83)86-67-34-14-9-25-60(67)72-51(41-42-53(77(72)86)48-21-5-2-6-22-48)49-37-39-56-59-43-44-70-73(79(59)87-71(56)45-49)61-28-18-31-64-76(61)84(70)68-35-15-10-29-62(68)80(64)85-66-33-13-8-24-55(66)57-27-17-26-52(75(57)85)47-19-3-1-4-20-47/h1-45H.

What are the key properties of 13-[1-phenyl-4-[22-(1-phenylcarbazol-9-yl)-4-thia-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5(10),6,8,12,16,18,20,23(27),24-dodecaen-7-yl]carbazol-9-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile?

13-[1-phenyl-4-[22-(1-phenylcarbazol-9-yl)-4-thia-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5(10),6,8,12,16,18,20,23(27),24-dodecaen-7-yl]carbazol-9-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile has a molecular weight of 1117.96 g/mol, XLogP of 17.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[1-phenyl-4-[22-(1-phenylcarbazol-9-yl)-4-thia-15-aza-22-boraheptacyclo[13.11.1.02,14.03,11.05,10.016,21.023,27]heptacosa-1(26),2(14),3(11),5(10),6,8,12,16,18,20,23(27),24-dodecaen-7-yl]carbazol-9-yl]-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-11-carbonitrile is sourced from PubChem (CID 156881637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).