3,3-dimethyl-2-phenyl-1-[6-(N-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile

C45H33N3 — CID 90054766

IUPAC3,3-dimethyl-2-phenyl-1-[6-(N-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2N(c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)C1c1ccccc1
InChIInChI=1S/C45H33N3/c1-45(2)38-28-30(29-46)18-25-41(38)48(44(45)33-12-6-3-7-13-33)40-27-22-32-19-23-36-39(26-21-31-20-24-37(40)43(32)42(31)36)47(34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-28,44H,1-2H3
InChIKeyNPDDOJDEOBFODM-UHFFFAOYSA-N
MW615.78 g/mol
LogP12.10
Rot. Bonds5

About 3,3-dimethyl-2-phenyl-1-[6-(N-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile

3,3-dimethyl-2-phenyl-1-[6-(N-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile (PubChem CID 90054766) has the molecular formula C45H33N3 and a molecular weight of 615.78 g/mol. Its IUPAC name is 3,3-dimethyl-2-phenyl-1-[6-(N-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile.

Molecular Properties

Compound Name3,3-dimethyl-2-phenyl-1-[6-(N-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile
PubChem CID90054766
Molecular FormulaC45H33N3
Molecular Weight615.78 g/mol
Exact Mass615.27
IUPAC Name3,3-dimethyl-2-phenyl-1-[6-(N-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile
SMILESCC1(C)c2cc(C#N)ccc2N(c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)C1c1ccccc1
InChIInChI=1S/C45H33N3/c1-45(2)38-28-30(29-46)18-25-41(38)48(44(45)33-12-6-3-7-13-33)40-27-22-32-19-23-36-39(26-21-31-20-24-37(40)43(32)42(31)36)47(34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-28,44H,1-2H3
InChIKeyNPDDOJDEOBFODM-UHFFFAOYSA-N
XLogP12.10
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.78
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-dimethyl-2-phenyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indole-5-carbonitrile
CID 90054763
6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine
CID 90054753
2-[3,3-dimethyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indol-2-yl]benzonitrile
CID 90054765
1-N,6-N-bis(2-fluoro-4,6-diphenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-[6-(3-cyano-N-(3,5-dimethylphenyl)anilino)pyren-1-yl]-3,3-dimethyl-2H-indole-5-carbonitrile;4-(N-[3,8-ditert-butyl-6-(N-(4-cyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile;3,8-dimethyl-1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine;1-[6-(N-(2-fluoro-4,6-diphenylphenyl)anilino)pyren-1-yl]-3,3-dimethyl-2-phenyl-2H-indole-5-carbonitrile;N-[4-[6-[4-(N-naphthalen-1-ylanilino)phenyl]pyren-1-yl]phenyl]-N-phenylnaphthalen-1-amine
CID 160787603
4-[[6-(4-cyano-N-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)anilino)pyren-1-yl]-(15,15-dimethyl-3-tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaenyl)amino]benzonitrile
CID 118547543
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
3-(N-[6-(N-phenylanilino)pyren-1-yl]-2-trimethylsilylanilino)benzonitrile
CID 89006196
5-(N-[6-(N-(3-cyano-4-fluorophenyl)anilino)pyren-1-yl]anilino)-2-fluorobenzonitrile
CID 72534390
6-(3-methyl-3-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine
CID 90054750
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
4-[[6-(4-cyano-N-naphthalen-1-ylanilino)pyren-1-yl]-naphthalen-1-ylamino]benzonitrile
CID 142691769
4-(N-[6-(5-isocyano-3,3-dimethyl-2H-indol-1-yl)pyren-1-yl]-3,5-dimethylanilino)benzonitrile
CID 153465934

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-phenyl-1-[6-(N-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile?
The IUPAC name of 3,3-dimethyl-2-phenyl-1-[6-(N-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile (CID 90054766) is 3,3-dimethyl-2-phenyl-1-[6-(N-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile.
What is the SMILES notation for 3,3-dimethyl-2-phenyl-1-[6-(N-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile?
The canonical SMILES for 3,3-dimethyl-2-phenyl-1-[6-(N-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile is CC1(C)c2cc(C#N)ccc2N(c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)C1c1ccccc1.
What is the InChIKey of 3,3-dimethyl-2-phenyl-1-[6-(N-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile?
The InChIKey is NPDDOJDEOBFODM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33N3/c1-45(2)38-28-30(29-46)18-25-41(38)48(44(45)33-12-6-3-7-13-33)40-27-22-32-19-23-36-39(26-21-31-20-24-37(40)43(32)42(31)36)47(34-14-8-4-9-15-34)35-16-10-5-11-17-35/h3-28,44H,1-2H3.
What are the key properties of 3,3-dimethyl-2-phenyl-1-[6-(N-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile?
3,3-dimethyl-2-phenyl-1-[6-(N-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile has a molecular weight of 615.78 g/mol, XLogP of 12.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-phenyl-1-[6-(N-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile is sourced from PubChem (CID 90054766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).