6-N-cyclohepta-2,5-dien-1-yl-1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N-phenylpyrene-1,6-diamine

C41H34N4 — CID 126685935

IUPAC6-N-cyclohepta-2,5-dien-1-yl-1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N-phenylpyrene-1,6-diamine
SMILESCc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccc(C)cn5)C5C=CCC=CC5)ccc5ccc2c3c54)nc1
InChIInChI=1S/C41H34N4/c1-28-14-24-38(42-26-28)44(32-10-6-3-4-7-11-32)36-22-18-30-17-21-35-37(23-19-31-16-20-34(36)40(30)41(31)35)45(33-12-8-5-9-13-33)39-25-15-29(2)27-43-39/h3,5-9,11-27,32H,4,10H2,1-2H3
InChIKeyGRUWIBYSERALLL-UHFFFAOYSA-N
MW582.75 g/mol
LogP10.87
Rot. Bonds6

About 6-N-cyclohepta-2,5-dien-1-yl-1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N-phenylpyrene-1,6-diamine

6-N-cyclohepta-2,5-dien-1-yl-1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N-phenylpyrene-1,6-diamine (PubChem CID 126685935) has the molecular formula C41H34N4 and a molecular weight of 582.75 g/mol. Its IUPAC name is 6-N-cyclohepta-2,5-dien-1-yl-1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N-phenylpyrene-1,6-diamine.

Molecular Properties

Compound Name6-N-cyclohepta-2,5-dien-1-yl-1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N-phenylpyrene-1,6-diamine
PubChem CID126685935
Molecular FormulaC41H34N4
Molecular Weight582.75 g/mol
Exact Mass582.28
IUPAC Name6-N-cyclohepta-2,5-dien-1-yl-1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N-phenylpyrene-1,6-diamine
SMILESCc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccc(C)cn5)C5C=CCC=CC5)ccc5ccc2c3c54)nc1
InChIInChI=1S/C41H34N4/c1-28-14-24-38(42-26-28)44(32-10-6-3-4-7-11-32)36-22-18-30-17-21-35-37(23-19-31-16-20-34(36)40(30)41(31)35)45(33-12-8-5-9-13-33)39-25-15-29(2)27-43-39/h3,5-9,11-27,32H,4,10H2,1-2H3
InChIKeyGRUWIBYSERALLL-UHFFFAOYSA-N
XLogP10.87
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,6-N-bis(4-propan-2-ylphenyl)-1-N,6-N-bis(5-propan-2-yl-2-pyridinyl)pyrene-1,6-diamine
CID 170443596
1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 23019723
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
6-N,6-N-diphenyl-1-N,1-N-dipyridin-2-ylpyrene-1,6-diamine
CID 90756676
1-N-(3-methylphenyl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 143254467
1-N,6-N-bis(4-methyl-2-phenylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 129063016
1-N,6-N-dinaphthalen-2-yl-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-dipyridin-2-ylpyrene-1,6-diamine;1-N,6-N-diphenyl-1-N,6-N-dipyridin-3-ylpyrene-1,6-diamine
CID 158424181
1-N,6-N-bis[3,5-bis(3,5-dimethylphenyl)phenyl]-1-N,6-N-diphenylpyrene-1,6-diamine
CID 58322160
N-(4-methylphenyl)-N-[4-(2-phenylethenyl)phenyl]pyren-1-amine
CID 54213443
1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N,3-N,3-N,6-N,8-N,8-N-hexapyridin-2-ylpyrene-1,3,6,8-tetramine
CID 59309082
1-N,6-N-bis(4-methylphenyl)-1-N,6-N-bis(2-methyl-4-phenylphenyl)pyrene-1,6-diamine
CID 129062606
1-N,6-N-di(dibenzofuran-1-yl)-1-N,6-N-bis(4-methylphenyl)pyrene-1,6-diamine
CID 146214369

Frequently Asked Questions

What is the IUPAC name of 6-N-cyclohepta-2,5-dien-1-yl-1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N-phenylpyrene-1,6-diamine?
The IUPAC name of 6-N-cyclohepta-2,5-dien-1-yl-1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N-phenylpyrene-1,6-diamine (CID 126685935) is 6-N-cyclohepta-2,5-dien-1-yl-1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N-phenylpyrene-1,6-diamine.
What is the SMILES notation for 6-N-cyclohepta-2,5-dien-1-yl-1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N-phenylpyrene-1,6-diamine?
The canonical SMILES for 6-N-cyclohepta-2,5-dien-1-yl-1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N-phenylpyrene-1,6-diamine is Cc1ccc(N(c2ccccc2)c2ccc3ccc4c(N(c5ccc(C)cn5)C5C=CCC=CC5)ccc5ccc2c3c54)nc1.
What is the InChIKey of 6-N-cyclohepta-2,5-dien-1-yl-1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N-phenylpyrene-1,6-diamine?
The InChIKey is GRUWIBYSERALLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N4/c1-28-14-24-38(42-26-28)44(32-10-6-3-4-7-11-32)36-22-18-30-17-21-35-37(23-19-31-16-20-34(36)40(30)41(31)35)45(33-12-8-5-9-13-33)39-25-15-29(2)27-43-39/h3,5-9,11-27,32H,4,10H2,1-2H3.
What are the key properties of 6-N-cyclohepta-2,5-dien-1-yl-1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N-phenylpyrene-1,6-diamine?
6-N-cyclohepta-2,5-dien-1-yl-1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N-phenylpyrene-1,6-diamine has a molecular weight of 582.75 g/mol, XLogP of 10.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-cyclohepta-2,5-dien-1-yl-1-N,6-N-bis(5-methyl-2-pyridinyl)-1-N-phenylpyrene-1,6-diamine is sourced from PubChem (CID 126685935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).