3-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-4-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene

C42H28N2 — CID 143388932

About 3-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-4-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene

3-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-4-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene (PubChem CID 143388932) has the molecular formula C42H28N2 and a molecular weight of 560.70 g/mol. Its IUPAC name is 3-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-4-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene.

Molecular Properties

• Compound Name: 3-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-4-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene
• PubChem CID: 143388932
• Molecular Formula: C42H28N2
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.23
• IUPAC Name: 3-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-4-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene
• SMILES: C=Cc1c(C=C)n(-c2ccc(-n3c(-c4ccccc4)cc4c5cccc6ccc7cccc(c7c65)c43)cc2)c2ccccc12
• InChI: InChI=1S/C42H28N2/c1-3-32-33-16-8-9-19-38(33)43(37(32)4-2)30-22-24-31(25-23-30)44-39(27-12-6-5-7-13-27)26-36-34-17-10-14-28-20-21-29-15-11-18-35(42(36)44)41(29)40(28)34/h3-26H,1-2H2
• InChIKey: HRRCLZYYGPOWGC-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-4-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene?

The IUPAC name of 3-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-4-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene (CID 143388932) is 3-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-4-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene.

What is the SMILES notation for 3-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-4-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene?

The canonical SMILES for 3-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-4-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene is C=Cc1c(C=C)n(-c2ccc(-n3c(-c4ccccc4)cc4c5cccc6ccc7cccc(c7c65)c43)cc2)c2ccccc12.

What is the InChIKey of 3-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-4-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene?

The InChIKey is HRRCLZYYGPOWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2/c1-3-32-33-16-8-9-19-38(33)43(37(32)4-2)30-22-24-31(25-23-30)44-39(27-12-6-5-7-13-27)26-36-34-17-10-14-28-20-21-29-15-11-18-35(42(36)44)41(29)40(28)34/h3-26H,1-2H2.

What are the key properties of 3-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-4-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene?

3-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-4-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene has a molecular weight of 560.70 g/mol, XLogP of 11.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-4-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene is sourced from PubChem (CID 143388932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).