9-phenyl-6-(22-phenyl-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaen-18-yl)-9H-fluorene-3-carbonitrile

C46H27N3 — CID 129310375

About 9-phenyl-6-(22-phenyl-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaen-18-yl)-9H-fluorene-3-carbonitrile

9-phenyl-6-(22-phenyl-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaen-18-yl)-9H-fluorene-3-carbonitrile (PubChem CID 129310375) has the molecular formula C46H27N3 and a molecular weight of 621.74 g/mol. Its IUPAC name is 9-phenyl-6-(22-phenyl-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaen-18-yl)-9H-fluorene-3-carbonitrile.

Molecular Properties

• Compound Name: 9-phenyl-6-(22-phenyl-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaen-18-yl)-9H-fluorene-3-carbonitrile
• PubChem CID: 129310375
• Molecular Formula: C46H27N3
• Molecular Weight: 621.74 g/mol
• Exact Mass: 621.22
• IUPAC Name: 9-phenyl-6-(22-phenyl-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaen-18-yl)-9H-fluorene-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)-c1cc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5ccccc5c5ncccc5c43)ccc1C2c1ccccc1
• InChI: InChI=1S/C46H27N3/c47-27-28-17-20-34-39(24-28)40-25-31(18-21-35(40)42(34)29-10-3-1-4-11-29)32-19-22-37-41(26-32)49-45(30-12-5-2-6-13-30)44-33-14-7-8-15-36(33)46-38(43(37)44)16-9-23-48-46/h1-26,42H
• InChIKey: SLZMONWCYRSVJX-UHFFFAOYSA-N
• XLogP: 11.46
• TPSA: 49.57 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.74
LogP ≤ 5	11.46
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 9-phenyl-6-(22-phenyl-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaen-18-yl)-9H-fluorene-3-carbonitrile?

The IUPAC name of 9-phenyl-6-(22-phenyl-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaen-18-yl)-9H-fluorene-3-carbonitrile (CID 129310375) is 9-phenyl-6-(22-phenyl-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaen-18-yl)-9H-fluorene-3-carbonitrile.

What is the SMILES notation for 9-phenyl-6-(22-phenyl-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaen-18-yl)-9H-fluorene-3-carbonitrile?

The canonical SMILES for 9-phenyl-6-(22-phenyl-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaen-18-yl)-9H-fluorene-3-carbonitrile is N#Cc1ccc2c(c1)-c1cc(-c3ccc4c(c3)nc(-c3ccccc3)c3c5ccccc5c5ncccc5c43)ccc1C2c1ccccc1.

What is the InChIKey of 9-phenyl-6-(22-phenyl-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaen-18-yl)-9H-fluorene-3-carbonitrile?

The InChIKey is SLZMONWCYRSVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3/c47-27-28-17-20-34-39(24-28)40-25-31(18-21-35(40)42(34)29-10-3-1-4-11-29)32-19-22-37-41(26-32)49-45(30-12-5-2-6-13-30)44-33-14-7-8-15-36(33)46-38(43(37)44)16-9-23-48-46/h1-26,42H.

What are the key properties of 9-phenyl-6-(22-phenyl-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaen-18-yl)-9H-fluorene-3-carbonitrile?

9-phenyl-6-(22-phenyl-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaen-18-yl)-9H-fluorene-3-carbonitrile has a molecular weight of 621.74 g/mol, XLogP of 11.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-6-(22-phenyl-9,21-diazapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15(20),16,18,21-undecaen-18-yl)-9H-fluorene-3-carbonitrile is sourced from PubChem (CID 129310375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).