7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine

C47H40N2 — CID 123268850

IUPAC7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
SMILESCc1c(C2CCCCC2)cc2ccc3c(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c4ccc1c2c34
InChIInChI=1S/C47H40N2/c1-33-40-29-30-42-45(49(38-23-13-5-14-24-38)39-25-15-6-16-26-39)32-44(48(36-19-9-3-10-20-36)37-21-11-4-12-22-37)41-28-27-35(46(40)47(41)42)31-43(33)34-17-7-2-8-18-34/h3-6,9-16,19-32,34H,2,7-8,17-18H2,1H3
InChIKeyAJYAXUGBOOYSIN-UHFFFAOYSA-N
MW632.85 g/mol
LogP13.88
Rot. Bonds7

About 7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine

7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine (PubChem CID 123268850) has the molecular formula C47H40N2 and a molecular weight of 632.85 g/mol. Its IUPAC name is 7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine.

Molecular Properties

Compound Name7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
PubChem CID123268850
Molecular FormulaC47H40N2
Molecular Weight632.85 g/mol
Exact Mass632.32
IUPAC Name7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
SMILESCc1c(C2CCCCC2)cc2ccc3c(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c4ccc1c2c34
InChIInChI=1S/C47H40N2/c1-33-40-29-30-42-45(49(38-23-13-5-14-24-38)39-25-15-6-16-26-39)32-44(48(36-19-9-3-10-20-36)37-21-11-4-12-22-37)41-28-27-35(46(40)47(41)42)31-43(33)34-17-7-2-8-18-34/h3-6,9-16,19-32,34H,2,7-8,17-18H2,1H3
InChIKeyAJYAXUGBOOYSIN-UHFFFAOYSA-N
XLogP13.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 513.88
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

3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine
CID 155109066
3,8-dicyclohexyl-1-N,6-N-bis(4-methylphenyl)-1-N,6-N-dinaphthalen-1-ylpyrene-1,6-diamine
CID 143848119
4,10-dicyclohexyl-1-N,1-N,7-N,7-N-tetrakis(3,5-dimethylphenyl)chrysene-1,7-diamine
CID 138572784
1-N-(6-cyclohexylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-diphenyl-6-N-(4-phenylphenyl)pyrene-1,6-diamine;1-N-(6-cyclohexylnaphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
CID 159264056
3,8-dicyclohexyl-1-N,1-N,6-N,6-N-tetrakis(4-trimethylsilylphenyl)pyrene-1,6-diamine
CID 58383868
3,8-dicyclohexyl-6-N,6-N-diphenyl-1-N,1-N-bis[4-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
CID 153499360
1-N,6-N-bis(3-cyclopentylphenyl)-1-N,6-N-bis(2-methyl-3-phenylphenyl)pyrene-1,6-diamine
CID 129062552
1-N,8-N-bis(4-cyclohexylphenyl)-4,5-dimethyl-1-N,8-N-dipyridin-3-ylpyrene-1,8-diamine
CID 58383842
4-N,4-N,10-N,10-N-tetraphenylpyrene-4,10-diamine
CID 59309126
7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis(2,6-dimethyl-3-phenylphenyl)pyrene-1,3-diamine
CID 129062898
1-N,6-N-bis(naphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N,3,8-tetraphenylpyrene-1,6-diamine;3,8-dicyclohexyl-1-N,6-N-bis(naphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-diphenylpyrene-1,6-diamine;3,8-dimethyl-1-N,6-N-bis(naphtho[2,1-b][1]benzofuran-8-yl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 159507395
N-(3,8-dicyclohexylpyren-1-yl)-N-phenyldibenzofuran-4-amine;N-(3,5-dimethylphenyl)-N-pyren-1-yldibenzofuran-4-amine;N-(3,8-dimethylpyren-1-yl)-N-phenyldibenzofuran-4-amine
CID 158759545

Frequently Asked Questions

What is the IUPAC name of 7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine?
The IUPAC name of 7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine (CID 123268850) is 7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine.
What is the SMILES notation for 7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine?
The canonical SMILES for 7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine is Cc1c(C2CCCCC2)cc2ccc3c(N(c4ccccc4)c4ccccc4)cc(N(c4ccccc4)c4ccccc4)c4ccc1c2c34.
What is the InChIKey of 7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine?
The InChIKey is AJYAXUGBOOYSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H40N2/c1-33-40-29-30-42-45(49(38-23-13-5-14-24-38)39-25-15-6-16-26-39)32-44(48(36-19-9-3-10-20-36)37-21-11-4-12-22-37)41-28-27-35(46(40)47(41)42)31-43(33)34-17-7-2-8-18-34/h3-6,9-16,19-32,34H,2,7-8,17-18H2,1H3.
What are the key properties of 7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine?
7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine has a molecular weight of 632.85 g/mol, XLogP of 13.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclohexyl-6-methyl-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine is sourced from PubChem (CID 123268850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).