12-[3-[4-(2,9-diphenyl-1,10-phenanthrolin-5-yl)phenyl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

C58H39N3 — CID 139567321

About 12-[3-[4-(2,9-diphenyl-1,10-phenanthrolin-5-yl)phenyl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

12-[3-[4-(2,9-diphenyl-1,10-phenanthrolin-5-yl)phenyl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (PubChem CID 139567321) has the molecular formula C58H39N3 and a molecular weight of 777.97 g/mol. Its IUPAC name is 12-[3-[4-(2,9-diphenyl-1,10-phenanthrolin-5-yl)phenyl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[3-[4-(2,9-diphenyl-1,10-phenanthrolin-5-yl)phenyl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• PubChem CID: 139567321
• Molecular Formula: C58H39N3
• Molecular Weight: 777.97 g/mol
• Exact Mass: 777.31
• IUPAC Name: 12-[3-[4-(2,9-diphenyl-1,10-phenanthrolin-5-yl)phenyl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3cccc(-c4ccc(-c5cc6ccc(-c7ccccc7)nc6c6nc(-c7ccccc7)ccc56)cc4)c3)c21
• InChI: InChI=1S/C58H39N3/c1-58(2)48-23-12-11-22-46(48)56-54(58)52(53-44-21-10-9-14-37(44)28-32-51(53)61-56)42-20-13-19-41(34-42)36-24-26-38(27-25-36)47-35-43-29-31-49(39-15-5-3-6-16-39)59-55(43)57-45(47)30-33-50(60-57)40-17-7-4-8-18-40/h3-35H,1-2H3
• InChIKey: ORDXZIQWDUTMSS-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.97
LogP ≤ 5	15.13
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 12-[3-[4-(2,9-diphenyl-1,10-phenanthrolin-5-yl)phenyl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 12-[3-[4-(2,9-diphenyl-1,10-phenanthrolin-5-yl)phenyl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (CID 139567321) is 12-[3-[4-(2,9-diphenyl-1,10-phenanthrolin-5-yl)phenyl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 12-[3-[4-(2,9-diphenyl-1,10-phenanthrolin-5-yl)phenyl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 12-[3-[4-(2,9-diphenyl-1,10-phenanthrolin-5-yl)phenyl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3cccc(-c4ccc(-c5cc6ccc(-c7ccccc7)nc6c6nc(-c7ccccc7)ccc56)cc4)c3)c21.

What is the InChIKey of 12-[3-[4-(2,9-diphenyl-1,10-phenanthrolin-5-yl)phenyl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The InChIKey is ORDXZIQWDUTMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N3/c1-58(2)48-23-12-11-22-46(48)56-54(58)52(53-44-21-10-9-14-37(44)28-32-51(53)61-56)42-20-13-19-41(34-42)36-24-26-38(27-25-36)47-35-43-29-31-49(39-15-5-3-6-16-39)59-55(43)57-45(47)30-33-50(60-57)40-17-7-4-8-18-40/h3-35H,1-2H3.

What are the key properties of 12-[3-[4-(2,9-diphenyl-1,10-phenanthrolin-5-yl)phenyl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

12-[3-[4-(2,9-diphenyl-1,10-phenanthrolin-5-yl)phenyl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene has a molecular weight of 777.97 g/mol, XLogP of 15.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[4-(2,9-diphenyl-1,10-phenanthrolin-5-yl)phenyl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 139567321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).