3-(9-phenylcarbazol-3-yl)-9-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)carbazole

C54H32N2O — CID 169060676

About 3-(9-phenylcarbazol-3-yl)-9-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)carbazole

3-(9-phenylcarbazol-3-yl)-9-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)carbazole (PubChem CID 169060676) has the molecular formula C54H32N2O and a molecular weight of 724.86 g/mol. Its IUPAC name is 3-(9-phenylcarbazol-3-yl)-9-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)carbazole.

Molecular Properties

• Compound Name: 3-(9-phenylcarbazol-3-yl)-9-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)carbazole
• PubChem CID: 169060676
• Molecular Formula: C54H32N2O
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.25
• IUPAC Name: 3-(9-phenylcarbazol-3-yl)-9-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)carbazole
• SMILES: c1ccc(-c2ccc3c(c2)c2c(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)ccc4oc5cccc3c5c42)cc1
• InChI: InChI=1S/C54H32N2O/c1-3-12-33(13-4-1)34-22-25-38-41-18-11-21-50-53(41)54-51(57-50)29-28-49(52(54)44(38)32-34)56-46-20-10-8-17-40(46)43-31-36(24-27-48(43)56)35-23-26-47-42(30-35)39-16-7-9-19-45(39)55(47)37-14-5-2-6-15-37/h1-32H
• InChIKey: PRGQYGPTEATZJJ-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-phenylcarbazol-3-yl)-9-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)carbazole?

The IUPAC name of 3-(9-phenylcarbazol-3-yl)-9-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)carbazole (CID 169060676) is 3-(9-phenylcarbazol-3-yl)-9-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)carbazole.

What is the SMILES notation for 3-(9-phenylcarbazol-3-yl)-9-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)carbazole?

The canonical SMILES for 3-(9-phenylcarbazol-3-yl)-9-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)carbazole is c1ccc(-c2ccc3c(c2)c2c(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)ccc4oc5cccc3c5c42)cc1.

What is the InChIKey of 3-(9-phenylcarbazol-3-yl)-9-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)carbazole?

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

What are the key properties of 3-(9-phenylcarbazol-3-yl)-9-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)carbazole?

3-(9-phenylcarbazol-3-yl)-9-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)carbazole 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-phenylcarbazol-3-yl)-9-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)carbazole is sourced from PubChem (CID 169060676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).