10-carbazol-9-yl-12-phenyl-1,9,11,15-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-2,4,6,8(13),9,11,14,16,18,20-decaen-22-one

C36H21N5O — CID 164913625

About 10-carbazol-9-yl-12-phenyl-1,9,11,15-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-2,4,6,8(13),9,11,14,16,18,20-decaen-22-one

10-carbazol-9-yl-12-phenyl-1,9,11,15-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-2,4,6,8(13),9,11,14,16,18,20-decaen-22-one (PubChem CID 164913625) has the molecular formula C36H21N5O and a molecular weight of 539.60 g/mol. Its IUPAC name is 10-carbazol-9-yl-12-phenyl-1,9,11,15-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-2,4,6,8(13),9,11,14,16,18,20-decaen-22-one.

Molecular Properties

• Compound Name: 10-carbazol-9-yl-12-phenyl-1,9,11,15-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-2,4,6,8(13),9,11,14,16,18,20-decaen-22-one
• PubChem CID: 164913625
• Molecular Formula: C36H21N5O
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.17
• IUPAC Name: 10-carbazol-9-yl-12-phenyl-1,9,11,15-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-2,4,6,8(13),9,11,14,16,18,20-decaen-22-one
• SMILES: O=c1c2ccccc2nc2c3c(-c4ccccc4)nc(-n4c5ccccc5c5ccccc54)nc3c3ccccc3n12
• InChI: InChI=1S/C36H21N5O/c42-35-25-16-4-8-18-27(25)37-34-31-32(22-12-2-1-3-13-22)38-36(39-33(31)26-17-7-11-21-30(26)41(34)35)40-28-19-9-5-14-23(28)24-15-6-10-20-29(24)40/h1-21H
• InChIKey: WHWXWEDWCHOLIO-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 65.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-carbazol-9-yl-12-phenyl-1,9,11,15-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-2,4,6,8(13),9,11,14,16,18,20-decaen-22-one?

The IUPAC name of 10-carbazol-9-yl-12-phenyl-1,9,11,15-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-2,4,6,8(13),9,11,14,16,18,20-decaen-22-one (CID 164913625) is 10-carbazol-9-yl-12-phenyl-1,9,11,15-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-2,4,6,8(13),9,11,14,16,18,20-decaen-22-one.

What is the SMILES notation for 10-carbazol-9-yl-12-phenyl-1,9,11,15-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-2,4,6,8(13),9,11,14,16,18,20-decaen-22-one?

The canonical SMILES for 10-carbazol-9-yl-12-phenyl-1,9,11,15-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-2,4,6,8(13),9,11,14,16,18,20-decaen-22-one is O=c1c2ccccc2nc2c3c(-c4ccccc4)nc(-n4c5ccccc5c5ccccc54)nc3c3ccccc3n12.

What is the InChIKey of 10-carbazol-9-yl-12-phenyl-1,9,11,15-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-2,4,6,8(13),9,11,14,16,18,20-decaen-22-one?

The InChIKey is WHWXWEDWCHOLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N5O/c42-35-25-16-4-8-18-27(25)37-34-31-32(22-12-2-1-3-13-22)38-36(39-33(31)26-17-7-11-21-30(26)41(34)35)40-28-19-9-5-14-23(28)24-15-6-10-20-29(24)40/h1-21H.

What are the key properties of 10-carbazol-9-yl-12-phenyl-1,9,11,15-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-2,4,6,8(13),9,11,14,16,18,20-decaen-22-one?

10-carbazol-9-yl-12-phenyl-1,9,11,15-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-2,4,6,8(13),9,11,14,16,18,20-decaen-22-one has a molecular weight of 539.60 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-carbazol-9-yl-12-phenyl-1,9,11,15-tetrazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-2,4,6,8(13),9,11,14,16,18,20-decaen-22-one is sourced from PubChem (CID 164913625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).