7-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-methylphenyl)dibenzothiophen-3-amine

C56H40FNS — CID 123795800

IUPAC7-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-methylphenyl)dibenzothiophen-3-amine
SMILESCc1ccccc1N(c1ccc2c(c1)sc1cc(C=Cc3cc4c5c(ccc6cccc(c65)C4(C)C)c3)ccc12)c1c(F)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C56H40FNS/c1-35-13-10-11-20-50(35)58(55-46(39-16-8-5-9-17-39)32-42(33-49(55)57)38-14-6-4-7-15-38)43-26-28-45-44-27-23-36(31-51(44)59-52(45)34-43)21-22-37-29-41-25-24-40-18-12-19-47-53(40)54(41)48(30-37)56(47,2)3/h4-34H,1-3H3
InChIKeyYNTQRVSKOUVXPR-UHFFFAOYSA-N
MW778.01 g/mol
LogP16.42
Rot. Bonds7

About 7-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-methylphenyl)dibenzothiophen-3-amine

7-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-methylphenyl)dibenzothiophen-3-amine (PubChem CID 123795800) has the molecular formula C56H40FNS and a molecular weight of 778.01 g/mol. Its IUPAC name is 7-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-methylphenyl)dibenzothiophen-3-amine.

Molecular Properties

Compound Name7-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-methylphenyl)dibenzothiophen-3-amine
PubChem CID123795800
Molecular FormulaC56H40FNS
Molecular Weight778.01 g/mol
Exact Mass777.29
IUPAC Name7-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-methylphenyl)dibenzothiophen-3-amine
SMILESCc1ccccc1N(c1ccc2c(c1)sc1cc(C=Cc3cc4c5c(ccc6cccc(c65)C4(C)C)c3)ccc12)c1c(F)cc(-c2ccccc2)cc1-c1ccccc1
InChIInChI=1S/C56H40FNS/c1-35-13-10-11-20-50(35)58(55-46(39-16-8-5-9-17-39)32-42(33-49(55)57)38-14-6-4-7-15-38)43-26-28-45-44-27-23-36(31-51(44)59-52(45)34-43)21-22-37-29-41-25-24-40-18-12-19-47-53(40)54(41)48(30-37)56(47,2)3/h4-34H,1-3H3
InChIKeyYNTQRVSKOUVXPR-UHFFFAOYSA-N
XLogP16.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.01
LogP ≤ 516.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-methylphenyl)dibenzothiophen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-methylphenyl)dibenzothiophen-3-amine?
The IUPAC name of 7-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-methylphenyl)dibenzothiophen-3-amine (CID 123795800) is 7-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-methylphenyl)dibenzothiophen-3-amine.
What is the SMILES notation for 7-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-methylphenyl)dibenzothiophen-3-amine?
The canonical SMILES for 7-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-methylphenyl)dibenzothiophen-3-amine is Cc1ccccc1N(c1ccc2c(c1)sc1cc(C=Cc3cc4c5c(ccc6cccc(c65)C4(C)C)c3)ccc12)c1c(F)cc(-c2ccccc2)cc1-c1ccccc1.
What is the InChIKey of 7-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-methylphenyl)dibenzothiophen-3-amine?
The InChIKey is YNTQRVSKOUVXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40FNS/c1-35-13-10-11-20-50(35)58(55-46(39-16-8-5-9-17-39)32-42(33-49(55)57)38-14-6-4-7-15-38)43-26-28-45-44-27-23-36(31-51(44)59-52(45)34-43)21-22-37-29-41-25-24-40-18-12-19-47-53(40)54(41)48(30-37)56(47,2)3/h4-34H,1-3H3.
What are the key properties of 7-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-methylphenyl)dibenzothiophen-3-amine?
7-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-methylphenyl)dibenzothiophen-3-amine has a molecular weight of 778.01 g/mol, XLogP of 16.42, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)ethenyl]-N-(2-fluoro-4,6-diphenylphenyl)-N-(2-methylphenyl)dibenzothiophen-3-amine is sourced from PubChem (CID 123795800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).