11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-dinaphthalen-1-ylphenyl)-14-(2,6-diphenylphenyl)-8-selena-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-nonaene

C104H71BN2Se — CID 169030416

About 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-dinaphthalen-1-ylphenyl)-14-(2,6-diphenylphenyl)-8-selena-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-nonaene

11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-dinaphthalen-1-ylphenyl)-14-(2,6-diphenylphenyl)-8-selena-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-nonaene (PubChem CID 169030416) has the molecular formula C104H71BN2Se and a molecular weight of 1442.52 g/mol. Its IUPAC name is 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-dinaphthalen-1-ylphenyl)-14-(2,6-diphenylphenyl)-8-selena-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-nonaene.

Molecular Properties

• Compound Name: 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-dinaphthalen-1-ylphenyl)-14-(2,6-diphenylphenyl)-8-selena-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-nonaene
• PubChem CID: 169030416
• Molecular Formula: C104H71BN2Se
• Molecular Weight: 1442.52 g/mol
• Exact Mass: 1442.51
• IUPAC Name: 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-dinaphthalen-1-ylphenyl)-14-(2,6-diphenylphenyl)-8-selena-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-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)cc1B3c1cc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)c3)ccc1[Se]2
• InChI: InChI=1S/C104H71BN2Se/c1-104(2,3)80-51-53-97-93(63-80)92-41-18-19-48-96(92)106(97)81-64-99-102-101(65-81)108-100-54-50-73(75-57-78(88-44-22-35-68-31-12-16-39-84(68)88)60-79(58-75)89-45-23-36-69-32-13-17-40-85(69)89)62-95(100)105(102)94-61-72(49-52-98(94)107(99)103-90(70-25-6-4-7-26-70)46-24-47-91(103)71-27-8-5-9-28-71)74-55-76(86-42-20-33-66-29-10-14-37-82(66)86)59-77(56-74)87-43-21-34-67-30-11-15-38-83(67)87/h4-65H,1-3H3/i18D,19D,41D,48D
• InChIKey: QCNDAEBOCDOXAE-PBFGCQHYSA-N
• XLogP: 24.30
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1442.52
LogP ≤ 5	24.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-dinaphthalen-1-ylphenyl)-14-(2,6-diphenylphenyl)-8-selena-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-nonaene?

The IUPAC name of 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-dinaphthalen-1-ylphenyl)-14-(2,6-diphenylphenyl)-8-selena-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-nonaene (CID 169030416) is 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-dinaphthalen-1-ylphenyl)-14-(2,6-diphenylphenyl)-8-selena-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-nonaene.

What is the SMILES notation for 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-dinaphthalen-1-ylphenyl)-14-(2,6-diphenylphenyl)-8-selena-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-nonaene?

The canonical SMILES for 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-dinaphthalen-1-ylphenyl)-14-(2,6-diphenylphenyl)-8-selena-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-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cc(-c5cccc6ccccc56)cc(-c5cccc6ccccc56)c4)cc1B3c1cc(-c3cc(-c4cccc5ccccc45)cc(-c4cccc5ccccc45)c3)ccc1[Se]2.

What is the InChIKey of 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-dinaphthalen-1-ylphenyl)-14-(2,6-diphenylphenyl)-8-selena-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-nonaene?

The InChIKey is QCNDAEBOCDOXAE-PBFGCQHYSA-N. The full InChI is InChI=1S/C104H71BN2Se/c1-104(2,3)80-51-53-97-93(63-80)92-41-18-19-48-96(92)106(97)81-64-99-102-101(65-81)108-100-54-50-73(75-57-78(88-44-22-35-68-31-12-16-39-84(68)88)60-79(58-75)89-45-23-36-69-32-13-17-40-85(69)89)62-95(100)105(102)94-61-72(49-52-98(94)107(99)103-90(70-25-6-4-7-26-70)46-24-47-91(103)71-27-8-5-9-28-71)74-55-76(86-42-20-33-66-29-10-14-37-82(66)86)59-77(56-74)87-43-21-34-67-30-11-15-38-83(67)87/h4-65H,1-3H3/i18D,19D,41D,48D.

What are the key properties of 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-dinaphthalen-1-ylphenyl)-14-(2,6-diphenylphenyl)-8-selena-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-nonaene?

11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-dinaphthalen-1-ylphenyl)-14-(2,6-diphenylphenyl)-8-selena-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-nonaene has a molecular weight of 1442.52 g/mol, XLogP of 24.30, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-4,18-bis(3,5-dinaphthalen-1-ylphenyl)-14-(2,6-diphenylphenyl)-8-selena-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-nonaene is sourced from PubChem (CID 169030416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).