N,N-diphenyl-4-[2-[7-(15-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophen-3-yl]ethenyl]aniline

C51H33N3S — CID 123566931

About N,N-diphenyl-4-[2-[7-(15-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophen-3-yl]ethenyl]aniline

N,N-diphenyl-4-[2-[7-(15-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophen-3-yl]ethenyl]aniline (PubChem CID 123566931) has the molecular formula C51H33N3S and a molecular weight of 719.91 g/mol. Its IUPAC name is N,N-diphenyl-4-[2-[7-(15-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophen-3-yl]ethenyl]aniline.

Molecular Properties

• Compound Name: N,N-diphenyl-4-[2-[7-(15-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophen-3-yl]ethenyl]aniline
• PubChem CID: 123566931
• Molecular Formula: C51H33N3S
• Molecular Weight: 719.91 g/mol
• Exact Mass: 719.24
• IUPAC Name: N,N-diphenyl-4-[2-[7-(15-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophen-3-yl]ethenyl]aniline
• SMILES: C(=Cc1ccc2c(c1)sc1cc(-c3cc4ccc5cccc6c5c4c(c3)n6-c3ccncc3)ccc12)c1ccc(N(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C51H33N3S/c1-3-9-40(10-4-1)53(41-11-5-2-6-12-41)42-22-16-34(17-23-42)14-15-35-18-24-44-45-25-21-37(33-49(45)55-48(44)30-35)39-31-38-20-19-36-8-7-13-46-50(36)51(38)47(32-39)54(46)43-26-28-52-29-27-43/h1-33H
• InChIKey: FWHJFNWVCRFUIF-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 21.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.91
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[2-[7-(15-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophen-3-yl]ethenyl]aniline?

The IUPAC name of N,N-diphenyl-4-[2-[7-(15-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophen-3-yl]ethenyl]aniline (CID 123566931) is N,N-diphenyl-4-[2-[7-(15-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophen-3-yl]ethenyl]aniline.

What is the SMILES notation for N,N-diphenyl-4-[2-[7-(15-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophen-3-yl]ethenyl]aniline?

The canonical SMILES for N,N-diphenyl-4-[2-[7-(15-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophen-3-yl]ethenyl]aniline is C(=Cc1ccc2c(c1)sc1cc(-c3cc4ccc5cccc6c5c4c(c3)n6-c3ccncc3)ccc12)c1ccc(N(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of N,N-diphenyl-4-[2-[7-(15-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophen-3-yl]ethenyl]aniline?

The InChIKey is FWHJFNWVCRFUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3S/c1-3-9-40(10-4-1)53(41-11-5-2-6-12-41)42-22-16-34(17-23-42)14-15-35-18-24-44-45-25-21-37(33-49(45)55-48(44)30-35)39-31-38-20-19-36-8-7-13-46-50(36)51(38)47(32-39)54(46)43-26-28-52-29-27-43/h1-33H.

What are the key properties of N,N-diphenyl-4-[2-[7-(15-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophen-3-yl]ethenyl]aniline?

N,N-diphenyl-4-[2-[7-(15-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophen-3-yl]ethenyl]aniline has a molecular weight of 719.91 g/mol, XLogP of 14.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-4-[2-[7-(15-pyridin-4-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)dibenzothiophen-3-yl]ethenyl]aniline is sourced from PubChem (CID 123566931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).