N-[4-(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)phenyl]-4-dibenzothiophen-2-yl-N-(5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl)aniline

C54H38N2S — CID 123729352

About N-[4-(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)phenyl]-4-dibenzothiophen-2-yl-N-(5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl)aniline

N-[4-(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)phenyl]-4-dibenzothiophen-2-yl-N-(5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl)aniline (PubChem CID 123729352) has the molecular formula C54H38N2S and a molecular weight of 746.98 g/mol. Its IUPAC name is N-[4-(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)phenyl]-4-dibenzothiophen-2-yl-N-(5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl)aniline.

Molecular Properties

• Compound Name: N-[4-(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)phenyl]-4-dibenzothiophen-2-yl-N-(5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl)aniline
• PubChem CID: 123729352
• Molecular Formula: C54H38N2S
• Molecular Weight: 746.98 g/mol
• Exact Mass: 746.28
• IUPAC Name: N-[4-(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)phenyl]-4-dibenzothiophen-2-yl-N-(5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl)aniline
• SMILES: C=CC=CC(=C)C(=C)C=CC(=C)N(c1ccc(-c2ccc3sc4ccccc4c3c2)cc1)c1ccc(-c2cc3c4ccccc4n4c5ccccc5c(c2)c34)cc1
• InChI: InChI=1S/C54H38N2S/c1-5-6-13-35(2)36(3)20-21-37(4)55(42-27-22-38(23-28-42)40-26-31-53-47(32-40)46-16-9-12-19-52(46)57-53)43-29-24-39(25-30-43)41-33-48-44-14-7-10-17-50(44)56-51-18-11-8-15-45(51)49(34-41)54(48)56/h5-34H,1-4H2
• InChIKey: AVZYOFGEMJDZIM-UHFFFAOYSA-N
• XLogP: 15.60
• TPSA: 7.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.98
LogP ≤ 5	15.60
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 N-[4-(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)phenyl]-4-dibenzothiophen-2-yl-N-(5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl)aniline?

The IUPAC name of N-[4-(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)phenyl]-4-dibenzothiophen-2-yl-N-(5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl)aniline (CID 123729352) is N-[4-(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)phenyl]-4-dibenzothiophen-2-yl-N-(5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl)aniline.

What is the SMILES notation for N-[4-(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)phenyl]-4-dibenzothiophen-2-yl-N-(5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl)aniline?

The canonical SMILES for N-[4-(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)phenyl]-4-dibenzothiophen-2-yl-N-(5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl)aniline is C=CC=CC(=C)C(=C)C=CC(=C)N(c1ccc(-c2ccc3sc4ccccc4c3c2)cc1)c1ccc(-c2cc3c4ccccc4n4c5ccccc5c(c2)c34)cc1.

What is the InChIKey of N-[4-(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)phenyl]-4-dibenzothiophen-2-yl-N-(5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl)aniline?

The InChIKey is AVZYOFGEMJDZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N2S/c1-5-6-13-35(2)36(3)20-21-37(4)55(42-27-22-38(23-28-42)40-26-31-53-47(32-40)46-16-9-12-19-52(46)57-53)43-29-24-39(25-30-43)41-33-48-44-14-7-10-17-50(44)56-51-18-11-8-15-45(51)49(34-41)54(48)56/h5-34H,1-4H2.

What are the key properties of N-[4-(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)phenyl]-4-dibenzothiophen-2-yl-N-(5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl)aniline?

N-[4-(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)phenyl]-4-dibenzothiophen-2-yl-N-(5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl)aniline has a molecular weight of 746.98 g/mol, XLogP of 15.60, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(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)phenyl]-4-dibenzothiophen-2-yl-N-(5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl)aniline is sourced from PubChem (CID 123729352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).