11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-1-yl-6-phenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C101H81N3 — CID 176650492

About 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-1-yl-6-phenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-1-yl-6-phenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 176650492) has the molecular formula C101H81N3 and a molecular weight of 1344.83 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-1-yl-6-phenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-1-yl-6-phenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 176650492
• Molecular Formula: C101H81N3
• Molecular Weight: 1344.83 g/mol
• Exact Mass: 1343.69
• IUPAC Name: 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-1-yl-6-phenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1cccc3c1ccc1ccccc13)c1cc(C(C)(C)C)cc3c1C2c1cc(-c2ccccc2)ccc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc2c1ccc1ccccc12
• InChI: InChI=1S/C101H81N3/c1-99(2,3)69-56-84(64-31-15-11-16-32-64)97(86(58-69)77-43-27-41-75-73-37-21-19-35-66(73)47-51-79(75)77)103-91-54-49-68(63-29-13-10-14-30-63)55-88(91)95-83-53-50-72(102-89-45-25-23-39-81(89)82-40-24-26-46-90(82)102)62-92(83)104(94-61-71(101(7,8)9)60-93(103)96(94)95)98-85(65-33-17-12-18-34-65)57-70(100(4,5)6)59-87(98)78-44-28-42-76-74-38-22-20-36-67(74)48-52-80(76)78/h10-62,95H,1-9H3/i23D,24D,25D,26D,39D,40D,45D,46D
• InChIKey: ASROJRCWSGQHQH-BRLTURCZSA-N
• XLogP: 28.37
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1344.83
LogP ≤ 5	28.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-1-yl-6-phenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-1-yl-6-phenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 176650492) is 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-1-yl-6-phenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-1-yl-6-phenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-1-yl-6-phenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1cccc3c1ccc1ccccc13)c1cc(C(C)(C)C)cc3c1C2c1cc(-c2ccccc2)ccc1N3c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc2c1ccc1ccccc12.

What is the InChIKey of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-1-yl-6-phenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is ASROJRCWSGQHQH-BRLTURCZSA-N. The full InChI is InChI=1S/C101H81N3/c1-99(2,3)69-56-84(64-31-15-11-16-32-64)97(86(58-69)77-43-27-41-75-73-37-21-19-35-66(73)47-51-79(75)77)103-91-54-49-68(63-29-13-10-14-30-63)55-88(91)95-83-53-50-72(102-89-45-25-23-39-81(89)82-40-24-26-46-90(82)102)62-92(83)104(94-61-71(101(7,8)9)60-93(103)96(94)95)98-85(65-33-17-12-18-34-65)57-70(100(4,5)6)59-87(98)78-44-28-42-76-74-38-22-20-36-67(74)48-52-80(76)78/h10-62,95H,1-9H3/i23D,24D,25D,26D,39D,40D,45D,46D.

What are the key properties of 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-1-yl-6-phenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-1-yl-6-phenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1344.83 g/mol, XLogP of 28.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis(4-tert-butyl-2-phenanthren-1-yl-6-phenylphenyl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-4-phenyl-8,14-diazapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 176650492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).