9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-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

C59H41N3 — CID 166761715

About 9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-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

9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-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 166761715) has the molecular formula C59H41N3 and a molecular weight of 792.00 g/mol. Its IUPAC name is 9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-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: 9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-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: 166761715
• Molecular Formula: C59H41N3
• Molecular Weight: 792.00 g/mol
• Exact Mass: 791.33
• IUPAC Name: 9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-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: C=C/C=C\c1c(C)cccc1-n1c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4ccccc4)cc3)cc2c2c3c4ccccc4n(-c4ccccc4)c3ccc21
• InChI: InChI=1S/C59H41N3/c1-3-4-21-46-39(2)16-15-26-51(46)62-55-34-30-43(38-50(55)59-57(62)36-35-56-58(59)48-23-12-14-25-53(48)61(56)44-19-9-6-10-20-44)42-29-33-54-49(37-42)47-22-11-13-24-52(47)60(54)45-31-27-41(28-32-45)40-17-7-5-8-18-40/h3-38H,1H2,2H3/b21-4-
• InChIKey: SXKWFORSUZAHDJ-IGLQUIOVSA-N
• XLogP: 15.82
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.00
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-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 9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-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 166761715) is 9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-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 9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-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 9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-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 C=C/C=C\c1c(C)cccc1-n1c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3ccc(-c4ccccc4)cc3)cc2c2c3c4ccccc4n(-c4ccccc4)c3ccc21.

What is the InChIKey of 9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-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 SXKWFORSUZAHDJ-IGLQUIOVSA-N. The full InChI is InChI=1S/C59H41N3/c1-3-4-21-46-39(2)16-15-26-51(46)62-55-34-30-43(38-50(55)59-57(62)36-35-56-58(59)48-23-12-14-25-53(48)61(56)44-19-9-6-10-20-44)42-29-33-54-49(37-42)47-22-11-13-24-52(47)60(54)45-31-27-41(28-32-45)40-17-7-5-8-18-40/h3-38H,1H2,2H3/b21-4-.

What are the key properties of 9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-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?

9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-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 792.00 g/mol, XLogP of 15.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-14-phenyl-5-[9-(4-phenylphenyl)carbazol-3-yl]-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 166761715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).