6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine

C44H34N2 — CID 90054753

IUPAC6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine
SMILESCC1(C)c2ccccc2N(c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)C1c1ccccc1
InChIInChI=1S/C44H34N2/c1-44(2)37-20-12-13-21-40(37)46(43(44)32-14-6-3-7-15-32)39-29-25-31-22-26-35-38(28-24-30-23-27-36(39)42(31)41(30)35)45(33-16-8-4-9-17-33)34-18-10-5-11-19-34/h3-29,43H,1-2H3
InChIKeyQFHVYCPETSLWPY-UHFFFAOYSA-N
MW590.77 g/mol
LogP12.22
Rot. Bonds5

About 6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine

6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine (PubChem CID 90054753) has the molecular formula C44H34N2 and a molecular weight of 590.77 g/mol. Its IUPAC name is 6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine.

Molecular Properties

Compound Name6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine
PubChem CID90054753
Molecular FormulaC44H34N2
Molecular Weight590.77 g/mol
Exact Mass590.27
IUPAC Name6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine
SMILESCC1(C)c2ccccc2N(c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)C1c1ccccc1
InChIInChI=1S/C44H34N2/c1-44(2)37-20-12-13-21-40(37)46(43(44)32-14-6-3-7-15-32)39-29-25-31-22-26-35-38(28-24-30-23-27-36(39)42(31)41(30)35)45(33-16-8-4-9-17-33)34-18-10-5-11-19-34/h3-29,43H,1-2H3
InChIKeyQFHVYCPETSLWPY-UHFFFAOYSA-N
XLogP12.22
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-phenylanilino)pyren-1-yl]-2H-indole-5-carbonitrile
CID 90054766
3,3-dimethyl-2-phenyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indole-5-carbonitrile
CID 90054763
2-[3,3-dimethyl-1-[6-(N-pyridin-2-ylanilino)pyren-1-yl]-2H-indol-2-yl]benzonitrile
CID 90054765
6-(3-methyl-3-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine
CID 90054750
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
N-[4-[3-[3-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 90215962
10-[6-(9,9-dimethylacridin-10-yl)pyren-1-yl]-9,9-dimethylacridine
CID 58489773
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
6-(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-ol
CID 118547556
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
6-N-(9,9-dimethylfluoren-2-yl)-1-N,6-N-diphenyl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine
CID 156533302
2,2-dimethyl-N,N,9-triphenyl-9-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaen-17-amine
CID 169288268

Frequently Asked Questions

What is the IUPAC name of 6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine?
The IUPAC name of 6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine (CID 90054753) is 6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine.
What is the SMILES notation for 6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine?
The canonical SMILES for 6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine is CC1(C)c2ccccc2N(c2ccc3ccc4c(N(c5ccccc5)c5ccccc5)ccc5ccc2c3c54)C1c1ccccc1.
What is the InChIKey of 6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine?
The InChIKey is QFHVYCPETSLWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N2/c1-44(2)37-20-12-13-21-40(37)46(43(44)32-14-6-3-7-15-32)39-29-25-31-22-26-35-38(28-24-30-23-27-36(39)42(31)41(30)35)45(33-16-8-4-9-17-33)34-18-10-5-11-19-34/h3-29,43H,1-2H3.
What are the key properties of 6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine?
6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine has a molecular weight of 590.77 g/mol, XLogP of 12.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-dimethyl-2-phenyl-2H-indol-1-yl)-N,N-diphenylpyren-1-amine is sourced from PubChem (CID 90054753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).