3-[9-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole

C54H32N2O — CID 169060483

About 3-[9-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole

3-[9-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole (PubChem CID 169060483) has the molecular formula C54H32N2O and a molecular weight of 724.86 g/mol. Its IUPAC name is 3-[9-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
• PubChem CID: 169060483
• Molecular Formula: C54H32N2O
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.25
• IUPAC Name: 3-[9-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccc6c7ccccc7c7cccc8oc5c6c87)cc4)ccc32)cc1
• InChI: InChI=1S/C54H32N2O/c1-2-11-36(12-3-1)55-47-18-8-6-15-41(47)45-31-34(23-29-49(45)55)35-24-30-50-46(32-35)42-16-7-9-19-48(42)56(50)37-25-21-33(22-26-37)38-27-28-44-40-14-5-4-13-39(40)43-17-10-20-51-52(43)53(44)54(38)57-51/h1-32H
• InChIKey: AYVUGOAOZHOFPN-UHFFFAOYSA-N
• XLogP: 14.86
• TPSA: 23.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	14.86
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 3-[9-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole?

The IUPAC name of 3-[9-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole (CID 169060483) is 3-[9-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[9-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[9-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccc6c7ccccc7c7cccc8oc5c6c87)cc4)ccc32)cc1.

What is the InChIKey of 3-[9-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole?

The InChIKey is AYVUGOAOZHOFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N2O/c1-2-11-36(12-3-1)55-47-18-8-6-15-41(47)45-31-34(23-29-49(45)55)35-24-30-50-46(32-35)42-16-7-9-19-48(42)56(50)37-25-21-33(22-26-37)38-27-28-44-40-14-5-4-13-39(40)43-17-10-20-51-52(43)53(44)54(38)57-51/h1-32H.

What are the key properties of 3-[9-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole?

3-[9-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole has a molecular weight of 724.86 g/mol, XLogP of 14.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole is sourced from PubChem (CID 169060483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).