6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine

C46H42N2 — CID 145436467

IUPAC6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCC(C)c1cc(N(C2=CCCC=C2)c2ccccc2)c2ccc3c(C(C)C)cc(N(c4ccccc4)c4ccccc4)c4ccc1c2c34
InChIInChI=1S/C46H42N2/c1-31(2)41-29-43(47(33-17-9-5-10-18-33)34-19-11-6-12-20-34)39-28-26-38-42(32(3)4)30-44(40-27-25-37(41)45(39)46(38)40)48(35-21-13-7-14-22-35)36-23-15-8-16-24-36/h5-7,9-15,17-32H,8,16H2,1-4H3
InChIKeyJGPCMULDMBMLLV-UHFFFAOYSA-N
MW622.86 g/mol
LogP13.67
Rot. Bonds8

About 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine

6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 145436467) has the molecular formula C46H42N2 and a molecular weight of 622.86 g/mol. Its IUPAC name is 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
PubChem CID145436467
Molecular FormulaC46H42N2
Molecular Weight622.86 g/mol
Exact Mass622.33
IUPAC Name6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
SMILESCC(C)c1cc(N(C2=CCCC=C2)c2ccccc2)c2ccc3c(C(C)C)cc(N(c4ccccc4)c4ccccc4)c4ccc1c2c34
InChIInChI=1S/C46H42N2/c1-31(2)41-29-43(47(33-17-9-5-10-18-33)34-19-11-6-12-20-34)39-28-26-38-42(32(3)4)30-44(40-27-25-37(41)45(39)46(38)40)48(35-21-13-7-14-22-35)36-23-15-8-16-24-36/h5-7,9-15,17-32H,8,16H2,1-4H3
InChIKeyJGPCMULDMBMLLV-UHFFFAOYSA-N
XLogP13.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.86
LogP ≤ 513.67
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

6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenylpyrene-1,6-diamine
CID 129054725
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 146497189
4-(N-[6-(4-cyano-N-(4-cyanophenyl)anilino)-3,8-di(propan-2-yl)pyren-1-yl]anilino)benzonitrile
CID 122416635
7-tert-butyl-1-N-cyclohexa-1,5-dien-1-yl-1-N,3-N-bis(2-methylphenyl)-3-N-phenylpyrene-1,3-diamine
CID 167065755
N-cyclohexa-1,5-dien-1-yl-4-methyl-N-phenylaniline;ethane
CID 144615927
1-N,6-N-bis[4-(2,2,3,3,3-pentafluoropropyl)phenyl]-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 88871273
1-N,6-N-diphenyl-1-N,6-N-bis[3-(9-phenylfluoren-9-yl)phenyl]-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 58233575
N-cyclohexa-1,5-dien-1-yl-4-[4-[N-cyclohexa-1,5-dien-1-yl-4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]anilino]phenyl]-N-phenylaniline
CID 139394363
1-N,1-N,6-N,6-N-tetrakis(4-phenylphenyl)-4,9-di(propan-2-yl)pyrene-1,6-diamine
CID 118929938
1-N,1-N,6-N,6-N-tetrakis(3,5-ditert-butylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
CID 155793498
4-N-cyclohexa-1,5-dien-1-yl-4-N-phenylnaphthalene-1,4-diamine
CID 145158036
1-N,1-N,6-N,6-N-tetranaphthalen-2-yl-3-propan-2-ylpyrene-1,6-diamine
CID 176881153

Frequently Asked Questions

What is the IUPAC name of 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The IUPAC name of 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 145436467) is 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine.
What is the SMILES notation for 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The canonical SMILES for 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine is CC(C)c1cc(N(C2=CCCC=C2)c2ccccc2)c2ccc3c(C(C)C)cc(N(c4ccccc4)c4ccccc4)c4ccc1c2c34.
What is the InChIKey of 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?
The InChIKey is JGPCMULDMBMLLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N2/c1-31(2)41-29-43(47(33-17-9-5-10-18-33)34-19-11-6-12-20-34)39-28-26-38-42(32(3)4)30-44(40-27-25-37(41)45(39)46(38)40)48(35-21-13-7-14-22-35)36-23-15-8-16-24-36/h5-7,9-15,17-32H,8,16H2,1-4H3.
What are the key properties of 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine?
6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 622.86 g/mol, XLogP of 13.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclohexa-1,5-dien-1-yl-1-N,1-N,6-N-triphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 145436467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).