10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,9-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one

C48H28N4O — CID 146647834

About 10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,9-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one

10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,9-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one (PubChem CID 146647834) has the molecular formula C48H28N4O and a molecular weight of 676.78 g/mol. Its IUPAC name is 10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,9-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one.

Molecular Properties

• Compound Name: 10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,9-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
• PubChem CID: 146647834
• Molecular Formula: C48H28N4O
• Molecular Weight: 676.78 g/mol
• Exact Mass: 676.23
• IUPAC Name: 10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,9-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one
• SMILES: O=c1c2ccccc2c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc3c4ccccc4n1c23
• InChI: InChI=1S/C48H28N4O/c53-48-35-17-5-4-14-32(35)39-28-45(49-46-36-18-8-11-21-42(36)52(48)47(39)46)51-41-20-10-7-16-34(41)38-27-30(23-25-44(38)51)29-22-24-43-37(26-29)33-15-6-9-19-40(33)50(43)31-12-2-1-3-13-31/h1-28H
• InChIKey: OYYCHUUZNRJTBE-UHFFFAOYSA-N
• XLogP: 11.45
• TPSA: 44.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.78
LogP ≤ 5	11.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,9-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one?

The IUPAC name of 10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,9-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one (CID 146647834) is 10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,9-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one.

What is the SMILES notation for 10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,9-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one?

The canonical SMILES for 10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,9-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one is O=c1c2ccccc2c2cc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)nc3c4ccccc4n1c23.

What is the InChIKey of 10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,9-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one?

The InChIKey is OYYCHUUZNRJTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4O/c53-48-35-17-5-4-14-32(35)39-28-45(49-46-36-18-8-11-21-42(36)52(48)47(39)46)51-41-20-10-7-16-34(41)38-27-30(23-25-44(38)51)29-22-24-43-37(26-29)33-15-6-9-19-40(33)50(43)31-12-2-1-3-13-31/h1-28H.

What are the key properties of 10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,9-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one?

10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,9-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one has a molecular weight of 676.78 g/mol, XLogP of 11.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-1,9-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13,15,17-nonaen-19-one is sourced from PubChem (CID 146647834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).