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

C54H36N2S — CID 118187196

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

7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine (PubChem CID 118187196) has the molecular formula C54H36N2S and a molecular weight of 744.96 g/mol. Its IUPAC name is 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine.

Molecular Properties

• Compound Name: 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
• PubChem CID: 118187196
• Molecular Formula: C54H36N2S
• Molecular Weight: 744.96 g/mol
• Exact Mass: 744.26
• IUPAC Name: 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
• SMILES: C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)sc2cc(-c4ccc5c(c4)c4cccc6c7ccccc7n5c64)ccc23)cc1
• InChI: InChI=1S/C54H36N2S/c1-3-11-35(4-2)37-18-24-41(25-19-37)55(42-26-20-38(21-27-42)36-12-6-5-7-13-36)43-28-30-46-45-29-22-40(33-52(45)57-53(46)34-43)39-23-31-51-49(32-39)48-16-10-15-47-44-14-8-9-17-50(44)56(51)54(47)48/h3-34H,1-2H2/b35-11+
• InChIKey: QMJUVGJABYZUGD-MKNNEFPQSA-N
• XLogP: 15.76
• TPSA: 7.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.96
LogP ≤ 5	15.76
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 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine?

The IUPAC name of 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine (CID 118187196) is 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine.

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

The canonical SMILES for 7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine is C=C/C=C(\C=C)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc3c(c2)sc2cc(-c4ccc5c(c4)c4cccc6c7ccccc7n5c64)ccc23)cc1.

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

The InChIKey is QMJUVGJABYZUGD-MKNNEFPQSA-N. The full InChI is InChI=1S/C54H36N2S/c1-3-11-35(4-2)37-18-24-41(25-19-37)55(42-26-20-38(21-27-42)36-12-6-5-7-13-36)43-28-30-46-45-29-22-40(33-52(45)57-53(46)34-43)39-23-31-51-49(32-39)48-16-10-15-47-44-14-8-9-17-50(44)56(51)54(47)48/h3-34H,1-2H2/b35-11+.

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

7-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine has a molecular weight of 744.96 g/mol, XLogP of 15.76, 8 rotatable bonds, 0 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(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 118187196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).