3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine

C40H40N2 — CID 155109066

IUPAC3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine
SMILESNc1cc(C2CCCCC2)c2ccc3c(N(c4ccccc4)c4ccccc4)cc(C4CCCCC4)c4ccc1c2c43
InChIInChI=1S/C40H40N2/c41-37-25-35(27-13-5-1-6-14-27)31-22-24-34-38(42(29-17-9-3-10-18-29)30-19-11-4-12-20-30)26-36(28-15-7-2-8-16-28)32-21-23-33(37)39(31)40(32)34/h3-4,9-12,17-28H,1-2,5-8,13-16,41H2
InChIKeyAYQSUNHOBGPIQW-UHFFFAOYSA-N
MW548.77 g/mol
LogP11.73
Rot. Bonds5

About 3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine

3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine (PubChem CID 155109066) has the molecular formula C40H40N2 and a molecular weight of 548.77 g/mol. Its IUPAC name is 3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine.

Molecular Properties

Compound Name3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine
PubChem CID155109066
Molecular FormulaC40H40N2
Molecular Weight548.77 g/mol
Exact Mass548.32
IUPAC Name3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine
SMILESNc1cc(C2CCCCC2)c2ccc3c(N(c4ccccc4)c4ccccc4)cc(C4CCCCC4)c4ccc1c2c43
InChIInChI=1S/C40H40N2/c41-37-25-35(27-13-5-1-6-14-27)31-22-24-34-38(42(29-17-9-3-10-18-29)30-19-11-4-12-20-30)26-36(28-15-7-2-8-16-28)32-21-23-33(37)39(31)40(32)34/h3-4,9-12,17-28H,1-2,5-8,13-16,41H2
InChIKeyAYQSUNHOBGPIQW-UHFFFAOYSA-N
XLogP11.73
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 511.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine?
The IUPAC name of 3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine (CID 155109066) is 3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine.
What is the SMILES notation for 3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine?
The canonical SMILES for 3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine is Nc1cc(C2CCCCC2)c2ccc3c(N(c4ccccc4)c4ccccc4)cc(C4CCCCC4)c4ccc1c2c43.
What is the InChIKey of 3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine?
The InChIKey is AYQSUNHOBGPIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N2/c41-37-25-35(27-13-5-1-6-14-27)31-22-24-34-38(42(29-17-9-3-10-18-29)30-19-11-4-12-20-30)26-36(28-15-7-2-8-16-28)32-21-23-33(37)39(31)40(32)34/h3-4,9-12,17-28H,1-2,5-8,13-16,41H2.
What are the key properties of 3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine?
3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine has a molecular weight of 548.77 g/mol, XLogP of 11.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-dicyclohexyl-1-N,1-N-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 155109066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).