5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one

C55H33N3O — CID 154593080

About 5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one

5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one (PubChem CID 154593080) has the molecular formula C55H33N3O and a molecular weight of 751.89 g/mol. Its IUPAC name is 5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one.

Molecular Properties

• Compound Name: 5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
• PubChem CID: 154593080
• Molecular Formula: C55H33N3O
• Molecular Weight: 751.89 g/mol
• Exact Mass: 751.26
• IUPAC Name: 5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
• SMILES: O=c1c2ccccc2c2cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc3c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)ccc4n1c23
• InChI: InChI=1S/C55H33N3O/c59-55-45-22-2-1-17-40(45)47-32-37(35-14-12-16-39(30-35)57-51-25-9-5-20-43(51)44-21-6-10-26-52(44)57)33-48-46-31-36(27-28-53(46)58(55)54(47)48)34-13-11-15-38(29-34)56-49-23-7-3-18-41(49)42-19-4-8-24-50(42)56/h1-33H
• InChIKey: JAPHVWOIRBBHHR-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 31.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.89
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?

The IUPAC name of 5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one (CID 154593080) is 5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one.

What is the SMILES notation for 5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?

The canonical SMILES for 5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one is O=c1c2ccccc2c2cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc3c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)ccc4n1c23.

What is the InChIKey of 5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?

The InChIKey is JAPHVWOIRBBHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H33N3O/c59-55-45-22-2-1-17-40(45)47-32-37(35-14-12-16-39(30-35)57-51-25-9-5-20-43(51)44-21-6-10-26-52(44)57)33-48-46-31-36(27-28-53(46)58(55)54(47)48)34-13-11-15-38(29-34)56-49-23-7-3-18-41(49)42-19-4-8-24-50(42)56/h1-33H.

What are the key properties of 5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?

5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one has a molecular weight of 751.89 g/mol, XLogP of 13.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,10-bis(3-carbazol-9-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one is sourced from PubChem (CID 154593080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).