4-[3-(4-cyanophenyl)-2-[4,5,17,18-tetraphenyl-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-8-selena-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl]phenyl]benzonitrile

C74H45BN4Se — CID 169030410

About 4-[3-(4-cyanophenyl)-2-[4,5,17,18-tetraphenyl-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-8-selena-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl]phenyl]benzonitrile

4-[3-(4-cyanophenyl)-2-[4,5,17,18-tetraphenyl-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-8-selena-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl]phenyl]benzonitrile (PubChem CID 169030410) has the molecular formula C74H45BN4Se and a molecular weight of 1084.00 g/mol. Its IUPAC name is 4-[3-(4-cyanophenyl)-2-[4,5,17,18-tetraphenyl-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-8-selena-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-(4-cyanophenyl)-2-[4,5,17,18-tetraphenyl-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-8-selena-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl]phenyl]benzonitrile
• PubChem CID: 169030410
• Molecular Formula: C74H45BN4Se
• Molecular Weight: 1084.00 g/mol
• Exact Mass: 1084.32
• IUPAC Name: 4-[3-(4-cyanophenyl)-2-[4,5,17,18-tetraphenyl-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-8-selena-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl]phenyl]benzonitrile
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cc2c3c(c1)N(c1c(-c4ccc(C#N)cc4)cccc1-c1ccc(C#N)cc1)c1cc(-c4ccccc4)c(-c4ccccc4)cc1B3c1cc(-c3ccccc3)c(-c3ccccc3)cc1[Se]2
• InChI: InChI=1S/C74H45BN4Se/c76-46-48-32-36-54(37-33-48)57-28-17-29-58(55-38-34-49(47-77)35-39-55)74(57)79-69-44-63(52-22-9-3-10-23-52)61(50-18-5-1-6-19-50)42-65(69)75-66-43-62(51-20-7-2-8-21-51)64(53-24-11-4-12-25-53)45-71(66)80-72-41-56(40-70(79)73(72)75)78-67-30-15-13-26-59(67)60-27-14-16-31-68(60)78/h1-45H/i13D,15D,26D,30D
• InChIKey: LFWJKDUQYPRRNL-KAHDSHECSA-N
• XLogP: 14.80
• TPSA: 55.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.00
LogP ≤ 5	14.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-cyanophenyl)-2-[4,5,17,18-tetraphenyl-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-8-selena-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl]phenyl]benzonitrile?

The IUPAC name of 4-[3-(4-cyanophenyl)-2-[4,5,17,18-tetraphenyl-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-8-selena-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl]phenyl]benzonitrile (CID 169030410) is 4-[3-(4-cyanophenyl)-2-[4,5,17,18-tetraphenyl-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-8-selena-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[3-(4-cyanophenyl)-2-[4,5,17,18-tetraphenyl-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-8-selena-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[3-(4-cyanophenyl)-2-[4,5,17,18-tetraphenyl-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-8-selena-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl]phenyl]benzonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cc2c3c(c1)N(c1c(-c4ccc(C#N)cc4)cccc1-c1ccc(C#N)cc1)c1cc(-c4ccccc4)c(-c4ccccc4)cc1B3c1cc(-c3ccccc3)c(-c3ccccc3)cc1[Se]2.

What is the InChIKey of 4-[3-(4-cyanophenyl)-2-[4,5,17,18-tetraphenyl-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-8-selena-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl]phenyl]benzonitrile?

The InChIKey is LFWJKDUQYPRRNL-KAHDSHECSA-N. The full InChI is InChI=1S/C74H45BN4Se/c76-46-48-32-36-54(37-33-48)57-28-17-29-58(55-38-34-49(47-77)35-39-55)74(57)79-69-44-63(52-22-9-3-10-23-52)61(50-18-5-1-6-19-50)42-65(69)75-66-43-62(51-20-7-2-8-21-51)64(53-24-11-4-12-25-53)45-71(66)80-72-41-56(40-70(79)73(72)75)78-67-30-15-13-26-59(67)60-27-14-16-31-68(60)78/h1-45H/i13D,15D,26D,30D.

What are the key properties of 4-[3-(4-cyanophenyl)-2-[4,5,17,18-tetraphenyl-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-8-selena-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl]phenyl]benzonitrile?

4-[3-(4-cyanophenyl)-2-[4,5,17,18-tetraphenyl-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-8-selena-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl]phenyl]benzonitrile has a molecular weight of 1084.00 g/mol, XLogP of 14.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(4-cyanophenyl)-2-[4,5,17,18-tetraphenyl-11-(1,2,3,4-tetradeuteriocarbazol-9-yl)-8-selena-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl]phenyl]benzonitrile is sourced from PubChem (CID 169030410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).