4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile

C65H37N — CID 59391266

IUPAC4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)c3ccc4c(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)c5ccc2c3c54)cc1
InChIInChI=1S/C65H37N/c66-38-39-25-27-40(28-26-39)57-36-61(58-33-41-13-1-4-16-44(41)47-19-7-10-22-50(47)58)54-31-32-56-63(60-35-43-15-3-6-18-46(43)49-21-9-12-24-52(49)60)37-62(55-30-29-53(57)64(54)65(55)56)59-34-42-14-2-5-17-45(42)48-20-8-11-23-51(48)59/h1-37H
InChIKeyTYXXBOPUOGXGMX-UHFFFAOYSA-N
MW832.02 g/mol
LogP18.04
Rot. Bonds4

About 4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile

4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile (PubChem CID 59391266) has the molecular formula C65H37N and a molecular weight of 832.02 g/mol. Its IUPAC name is 4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile
PubChem CID59391266
Molecular FormulaC65H37N
Molecular Weight832.02 g/mol
Exact Mass831.29
IUPAC Name4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)c3ccc4c(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)c5ccc2c3c54)cc1
InChIInChI=1S/C65H37N/c66-38-39-25-27-40(28-26-39)57-36-61(58-33-41-13-1-4-16-44(41)47-19-7-10-22-50(47)58)54-31-32-56-63(60-35-43-15-3-6-18-46(43)49-21-9-12-24-52(49)60)37-62(55-30-29-53(57)64(54)65(55)56)59-34-42-14-2-5-17-45(42)48-20-8-11-23-51(48)59/h1-37H
InChIKeyTYXXBOPUOGXGMX-UHFFFAOYSA-N
XLogP18.04
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.02
LogP ≤ 518.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-phenanthren-9-ylbenzonitrile
CID 89027020
1-(4-methoxyphenyl)-3,6,8-tri(phenanthren-9-yl)pyrene
CID 59391261
1,6-di(phenanthren-9-yl)-3-(4-phenylphenyl)pyrene
CID 123971981
1-phenanthren-9-yl-3,6,8-tris(4-phenylnaphthalen-1-yl)pyrene
CID 59391009
4-[4-[N-(4-carbazol-9-ylphenyl)-4-(4-phenanthren-9-ylphenyl)anilino]phenyl]benzonitrile
CID 146580569
4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)-5-phenanthren-9-ylphenyl]benzonitrile
CID 155711991
6-chrysen-6-ylnaphthalene-2-carbonitrile
CID 89027108
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
CID 158357725
4-[3,6,8-tris(4-trimethylsilylphenyl)pyren-1-yl]benzonitrile
CID 59391192
1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene
CID 170778790
4-anthracen-1-ylbenzonitrile
CID 151714314
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
CID 123229055

Frequently Asked Questions

What is the IUPAC name of 4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile?
The IUPAC name of 4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile (CID 59391266) is 4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile.
What is the SMILES notation for 4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile?
The canonical SMILES for 4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3cc4ccccc4c4ccccc34)c3ccc4c(-c5cc6ccccc6c6ccccc56)cc(-c5cc6ccccc6c6ccccc56)c5ccc2c3c54)cc1.
What is the InChIKey of 4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile?
The InChIKey is TYXXBOPUOGXGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H37N/c66-38-39-25-27-40(28-26-39)57-36-61(58-33-41-13-1-4-16-44(41)47-19-7-10-22-50(47)58)54-31-32-56-63(60-35-43-15-3-6-18-46(43)49-21-9-12-24-52(49)60)37-62(55-30-29-53(57)64(54)65(55)56)59-34-42-14-2-5-17-45(42)48-20-8-11-23-51(48)59/h1-37H.
What are the key properties of 4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile?
4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile has a molecular weight of 832.02 g/mol, XLogP of 18.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6,8-tri(phenanthren-9-yl)pyren-1-yl]benzonitrile is sourced from PubChem (CID 59391266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).