3-tert-butyl-16-[8-tert-butyl-4-(N-(4-fluorophenyl)-4-propan-2-ylanilino)-9-methylcarbazol-1-yl]-N-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-9-amine

C69H64F2N4 — CID 167105182

About 3-tert-butyl-16-[8-tert-butyl-4-(N-(4-fluorophenyl)-4-propan-2-ylanilino)-9-methylcarbazol-1-yl]-N-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-9-amine

3-tert-butyl-16-[8-tert-butyl-4-(N-(4-fluorophenyl)-4-propan-2-ylanilino)-9-methylcarbazol-1-yl]-N-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-9-amine (PubChem CID 167105182) has the molecular formula C69H64F2N4 and a molecular weight of 987.29 g/mol. Its IUPAC name is 3-tert-butyl-16-[8-tert-butyl-4-(N-(4-fluorophenyl)-4-propan-2-ylanilino)-9-methylcarbazol-1-yl]-N-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-9-amine.

Molecular Properties

• Compound Name: 3-tert-butyl-16-[8-tert-butyl-4-(N-(4-fluorophenyl)-4-propan-2-ylanilino)-9-methylcarbazol-1-yl]-N-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-9-amine
• PubChem CID: 167105182
• Molecular Formula: C69H64F2N4
• Molecular Weight: 987.29 g/mol
• Exact Mass: 986.51
• IUPAC Name: 3-tert-butyl-16-[8-tert-butyl-4-(N-(4-fluorophenyl)-4-propan-2-ylanilino)-9-methylcarbazol-1-yl]-N-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-9-amine
• SMILES: CC(C)c1ccc(N(c2ccc(F)cc2)c2ccc(-c3ccc4c5ccc(N(c6ccc(F)cc6)c6ccc(C(C)C)cc6)c6c7cccc(C(C)(C)C)c7n(c4c3)c56)c3c2c2cccc(C(C)(C)C)c2n3C)cc1
• InChI: InChI=1S/C69H64F2N4/c1-41(2)43-18-27-48(28-19-43)73(50-31-23-46(70)24-32-50)59-38-36-52(66-62(59)55-14-12-16-57(68(5,6)7)64(55)72(66)11)45-22-35-53-54-37-39-60(74(51-33-25-47(71)26-34-51)49-29-20-44(21-30-49)42(3)4)63-56-15-13-17-58(69(8,9)10)65(56)75(67(54)63)61(53)40-45/h12-42H,1-11H3
• InChIKey: OTRIKVLFMVBLOD-UHFFFAOYSA-N
• XLogP: 20.21
• TPSA: 15.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.29
LogP ≤ 5	20.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-16-[8-tert-butyl-4-(N-(4-fluorophenyl)-4-propan-2-ylanilino)-9-methylcarbazol-1-yl]-N-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-9-amine?

The IUPAC name of 3-tert-butyl-16-[8-tert-butyl-4-(N-(4-fluorophenyl)-4-propan-2-ylanilino)-9-methylcarbazol-1-yl]-N-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-9-amine (CID 167105182) is 3-tert-butyl-16-[8-tert-butyl-4-(N-(4-fluorophenyl)-4-propan-2-ylanilino)-9-methylcarbazol-1-yl]-N-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-9-amine.

What is the SMILES notation for 3-tert-butyl-16-[8-tert-butyl-4-(N-(4-fluorophenyl)-4-propan-2-ylanilino)-9-methylcarbazol-1-yl]-N-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-9-amine?

The canonical SMILES for 3-tert-butyl-16-[8-tert-butyl-4-(N-(4-fluorophenyl)-4-propan-2-ylanilino)-9-methylcarbazol-1-yl]-N-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-9-amine is CC(C)c1ccc(N(c2ccc(F)cc2)c2ccc(-c3ccc4c5ccc(N(c6ccc(F)cc6)c6ccc(C(C)C)cc6)c6c7cccc(C(C)(C)C)c7n(c4c3)c56)c3c2c2cccc(C(C)(C)C)c2n3C)cc1.

What is the InChIKey of 3-tert-butyl-16-[8-tert-butyl-4-(N-(4-fluorophenyl)-4-propan-2-ylanilino)-9-methylcarbazol-1-yl]-N-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-9-amine?

The InChIKey is OTRIKVLFMVBLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H64F2N4/c1-41(2)43-18-27-48(28-19-43)73(50-31-23-46(70)24-32-50)59-38-36-52(66-62(59)55-14-12-16-57(68(5,6)7)64(55)72(66)11)45-22-35-53-54-37-39-60(74(51-33-25-47(71)26-34-51)49-29-20-44(21-30-49)42(3)4)63-56-15-13-17-58(69(8,9)10)65(56)75(67(54)63)61(53)40-45/h12-42H,1-11H3.

What are the key properties of 3-tert-butyl-16-[8-tert-butyl-4-(N-(4-fluorophenyl)-4-propan-2-ylanilino)-9-methylcarbazol-1-yl]-N-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-9-amine?

3-tert-butyl-16-[8-tert-butyl-4-(N-(4-fluorophenyl)-4-propan-2-ylanilino)-9-methylcarbazol-1-yl]-N-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-9-amine has a molecular weight of 987.29 g/mol, XLogP of 20.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-16-[8-tert-butyl-4-(N-(4-fluorophenyl)-4-propan-2-ylanilino)-9-methylcarbazol-1-yl]-N-(4-fluorophenyl)-N-(4-propan-2-ylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaen-9-amine is sourced from PubChem (CID 167105182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).