11-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide

C110H114N5OP — CID 176590155

About 11-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide

11-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide (PubChem CID 176590155) has the molecular formula C110H114N5OP and a molecular weight of 1553.13 g/mol. Its IUPAC name is 11-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide.

Molecular Properties

• Compound Name: 11-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide
• PubChem CID: 176590155
• Molecular Formula: C110H114N5OP
• Molecular Weight: 1553.13 g/mol
• Exact Mass: 1551.88
• IUPAC Name: 11-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide
• SMILES: CC(C)(C)c1cc(-c2ccc3c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4n(-c4cc5c6c(c4)N(c4ccccc4)c4cc(-n7c8cc(C(C)(C)C)ccc8c8ccc(C(C)(C)C)cc87)ccc4P6(=O)c4ccc(-n6c7cc(C(C)(C)C)ccc7c7ccc(C(C)(C)C)cc76)cc4N5c4ccccc4)c3c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C110H114N5OP/c1-103(2,3)71-37-45-86-87-46-38-72(104(4,5)6)60-93(87)113(92(86)59-71)81-41-49-100-96(63-81)111(79-31-27-25-28-32-79)98-65-83(115-90-55-67(69-51-75(107(13,14)15)57-76(52-69)108(16,17)18)35-43-84(90)85-44-36-68(56-91(85)115)70-53-77(109(19,20)21)58-78(54-70)110(22,23)24)66-99-102(98)117(100,116)101-50-42-82(64-97(101)112(99)80-33-29-26-30-34-80)114-94-61-73(105(7,8)9)39-47-88(94)89-48-40-74(62-95(89)114)106(10,11)12/h25-66H,1-24H3
• InChIKey: GCTZJQIQNWJSBA-UHFFFAOYSA-N
• XLogP: 29.90
• TPSA: 38.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1553.13
LogP ≤ 5	29.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide?

The IUPAC name of 11-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide (CID 176590155) is 11-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide.

What is the SMILES notation for 11-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide?

The canonical SMILES for 11-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide is CC(C)(C)c1cc(-c2ccc3c4ccc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4n(-c4cc5c6c(c4)N(c4ccccc4)c4cc(-n7c8cc(C(C)(C)C)ccc8c8ccc(C(C)(C)C)cc87)ccc4P6(=O)c4ccc(-n6c7cc(C(C)(C)C)ccc7c7ccc(C(C)(C)C)cc76)cc4N5c4ccccc4)c3c2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide?

The InChIKey is GCTZJQIQNWJSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H114N5OP/c1-103(2,3)71-37-45-86-87-46-38-72(104(4,5)6)60-93(87)113(92(86)59-71)81-41-49-100-96(63-81)111(79-31-27-25-28-32-79)98-65-83(115-90-55-67(69-51-75(107(13,14)15)57-76(52-69)108(16,17)18)35-43-84(90)85-44-36-68(56-91(85)115)70-53-77(109(19,20)21)58-78(54-70)110(22,23)24)66-99-102(98)117(100,116)101-50-42-82(64-97(101)112(99)80-33-29-26-30-34-80)114-94-61-73(105(7,8)9)39-47-88(94)89-48-40-74(62-95(89)114)106(10,11)12/h25-66H,1-24H3.

What are the key properties of 11-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide?

11-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide has a molecular weight of 1553.13 g/mol, XLogP of 29.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[2,7-bis(3,5-ditert-butylphenyl)carbazol-9-yl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diphenyl-8,14-diaza-1λ5-phosphapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene 1-oxide is sourced from PubChem (CID 176590155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).