5-phenanthro[9,10-b]pyridin-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C47H29N3 — CID 122599891

About 5-phenanthro[9,10-b]pyridin-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

5-phenanthro[9,10-b]pyridin-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 122599891) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 5-phenanthro[9,10-b]pyridin-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 5-phenanthro[9,10-b]pyridin-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• PubChem CID: 122599891
• Molecular Formula: C47H29N3
• Molecular Weight: 635.77 g/mol
• Exact Mass: 635.24
• IUPAC Name: 5-phenanthro[9,10-b]pyridin-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• SMILES: c1ccc(-n2c3ccccc3c3c4c5cc(-c6ccc7c8ccccc8c8ccccc8c7n6)ccc5n(-c5ccccc5)c4ccc32)cc1
• InChI: InChI=1S/C47H29N3/c1-3-13-31(14-4-1)49-41-22-12-11-21-38(41)45-43(49)27-28-44-46(45)39-29-30(23-26-42(39)50(44)32-15-5-2-6-16-32)40-25-24-37-35-19-8-7-17-33(35)34-18-9-10-20-36(34)47(37)48-40/h1-29H
• InChIKey: JPRUUTDINLYLGQ-UHFFFAOYSA-N
• XLogP: 12.40
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.77
LogP ≤ 5	12.40
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 5-phenanthro[9,10-b]pyridin-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The IUPAC name of 5-phenanthro[9,10-b]pyridin-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 122599891) is 5-phenanthro[9,10-b]pyridin-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

What is the SMILES notation for 5-phenanthro[9,10-b]pyridin-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The canonical SMILES for 5-phenanthro[9,10-b]pyridin-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is c1ccc(-n2c3ccccc3c3c4c5cc(-c6ccc7c8ccccc8c8ccccc8c7n6)ccc5n(-c5ccccc5)c4ccc32)cc1.

What is the InChIKey of 5-phenanthro[9,10-b]pyridin-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The InChIKey is JPRUUTDINLYLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c1-3-13-31(14-4-1)49-41-22-12-11-21-38(41)45-43(49)27-28-44-46(45)39-29-30(23-26-42(39)50(44)32-15-5-2-6-16-32)40-25-24-37-35-19-8-7-17-33(35)34-18-9-10-20-36(34)47(37)48-40/h1-29H.

What are the key properties of 5-phenanthro[9,10-b]pyridin-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

5-phenanthro[9,10-b]pyridin-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 635.77 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenanthro[9,10-b]pyridin-2-yl-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 122599891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).