3,10-di(chrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

C56H33N — CID 123204707

About 3,10-di(chrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene

3,10-di(chrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (PubChem CID 123204707) has the molecular formula C56H33N and a molecular weight of 719.89 g/mol. Its IUPAC name is 3,10-di(chrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

Molecular Properties

• Compound Name: 3,10-di(chrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
• PubChem CID: 123204707
• Molecular Formula: C56H33N
• Molecular Weight: 719.89 g/mol
• Exact Mass: 719.26
• IUPAC Name: 3,10-di(chrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
• SMILES: c1ccc(-n2c3cc(-c4cc5c6ccccc6ccc5c5ccccc45)cc4ccc5cc(-c6cc7c8ccccc8ccc7c7ccccc67)cc2c5c43)cc1
• InChI: InChI=1S/C56H33N/c1-2-14-40(15-3-1)57-53-30-38(49-32-51-41-16-6-4-12-34(41)24-26-47(51)43-18-8-10-20-45(43)49)28-36-22-23-37-29-39(31-54(57)56(37)55(36)53)50-33-52-42-17-7-5-13-35(42)25-27-48(52)44-19-9-11-21-46(44)50/h1-33H
• InChIKey: GAIKQIHPOPRTCU-UHFFFAOYSA-N
• XLogP: 15.63
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.89
LogP ≤ 5	15.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,10-di(chrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The IUPAC name of 3,10-di(chrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene (CID 123204707) is 3,10-di(chrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene.

What is the SMILES notation for 3,10-di(chrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The canonical SMILES for 3,10-di(chrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is c1ccc(-n2c3cc(-c4cc5c6ccccc6ccc5c5ccccc45)cc4ccc5cc(-c6cc7c8ccccc8ccc7c7ccccc67)cc2c5c43)cc1.

What is the InChIKey of 3,10-di(chrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

The InChIKey is GAIKQIHPOPRTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N/c1-2-14-40(15-3-1)57-53-30-38(49-32-51-41-16-6-4-12-34(41)24-26-47(51)43-18-8-10-20-45(43)49)28-36-22-23-37-29-39(31-54(57)56(37)55(36)53)50-33-52-42-17-7-5-13-35(42)25-27-48(52)44-19-9-11-21-46(44)50/h1-33H.

What are the key properties of 3,10-di(chrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene?

3,10-di(chrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene has a molecular weight of 719.89 g/mol, XLogP of 15.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3,10-di(chrysen-6-yl)-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene is sourced from PubChem (CID 123204707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).