7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]dibenzothiophen-3-amine

C42H28N2S — CID 118188082

About 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]dibenzothiophen-3-amine

7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]dibenzothiophen-3-amine (PubChem CID 118188082) has the molecular formula C42H28N2S and a molecular weight of 592.77 g/mol. Its IUPAC name is 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]dibenzothiophen-3-amine.

Molecular Properties

• Compound Name: 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]dibenzothiophen-3-amine
• PubChem CID: 118188082
• Molecular Formula: C42H28N2S
• Molecular Weight: 592.77 g/mol
• Exact Mass: 592.20
• IUPAC Name: 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]dibenzothiophen-3-amine
• SMILES: C=C/C(=C\C=C\c1ccccc1)Nc1ccc2c(c1)sc1cc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)ccc12
• InChI: InChI=1S/C42H28N2S/c1-2-30(14-10-13-27-11-4-3-5-12-27)43-31-20-22-35-34-21-19-28(25-40(34)45-41(35)26-31)29-23-36-32-15-6-8-17-38(32)44-39-18-9-7-16-33(39)37(24-29)42(36)44/h2-26,43H,1H2/b13-10+,30-14+
• InChIKey: VRGXSSJNZRMJDI-VDNZHBAISA-N
• XLogP: 12.07
• TPSA: 16.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.77
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	1
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 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]dibenzothiophen-3-amine?

The IUPAC name of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]dibenzothiophen-3-amine (CID 118188082) is 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]dibenzothiophen-3-amine.

What is the SMILES notation for 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]dibenzothiophen-3-amine?

The canonical SMILES for 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]dibenzothiophen-3-amine is C=C/C(=C\C=C\c1ccccc1)Nc1ccc2c(c1)sc1cc(-c3cc4c5ccccc5n5c6ccccc6c(c3)c45)ccc12.

What is the InChIKey of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]dibenzothiophen-3-amine?

The InChIKey is VRGXSSJNZRMJDI-VDNZHBAISA-N. The full InChI is InChI=1S/C42H28N2S/c1-2-30(14-10-13-27-11-4-3-5-12-27)43-31-20-22-35-34-21-19-28(25-40(34)45-41(35)26-31)29-23-36-32-15-6-8-17-38(32)44-39-18-9-7-16-33(39)37(24-29)42(36)44/h2-26,43H,1H2/b13-10+,30-14+.

What are the key properties of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]dibenzothiophen-3-amine?

7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]dibenzothiophen-3-amine has a molecular weight of 592.77 g/mol, XLogP of 12.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-N-[(3E,5E)-6-phenylhexa-1,3,5-trien-3-yl]dibenzothiophen-3-amine is sourced from PubChem (CID 118188082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).