9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene

C45H33N3 — CID 145334335

About 9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene

9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene (PubChem CID 145334335) has the molecular formula C45H33N3 and a molecular weight of 615.78 g/mol. Its IUPAC name is 9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene.

Molecular Properties

• Compound Name: 9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene
• PubChem CID: 145334335
• Molecular Formula: C45H33N3
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.27
• IUPAC Name: 9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene
• SMILES: C=CC.c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6ccc54)ccc32)cc1
• InChI: InChI=1S/C42H27N3.C3H6/c1-3-13-28(14-4-1)43-35-20-10-7-17-31(35)34-27-30(23-24-38(34)43)45-37-22-12-9-19-33(37)42-40(45)26-25-39-41(42)32-18-8-11-21-36(32)44(39)29-15-5-2-6-16-29;1-3-2/h1-27H;3H,1H2,2H3
• InChIKey: QNKDWFRBFYHZCR-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene?

The IUPAC name of 9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene (CID 145334335) is 9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene.

What is the SMILES notation for 9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene?

The canonical SMILES for 9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene is C=CC.c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5c6c7ccccc7n(-c7ccccc7)c6ccc54)ccc32)cc1.

What is the InChIKey of 9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene?

The InChIKey is QNKDWFRBFYHZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3.C3H6/c1-3-13-28(14-4-1)43-35-20-10-7-17-31(35)34-27-30(23-24-38(34)43)45-37-22-12-9-19-33(37)42-40(45)26-25-39-41(42)32-18-8-11-21-36(32)44(39)29-15-5-2-6-16-29;1-3-2/h1-27H;3H,1H2,2H3.

What are the key properties of 9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene?

9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene has a molecular weight of 615.78 g/mol, XLogP of 12.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-14-(9-phenylcarbazol-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;prop-1-ene is sourced from PubChem (CID 145334335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).