1-N,2-N-bis(4-butylphenyl)-1-N,2-N-diphenylbenzene-1,2-diamine

C38H40N2 — CID 155490851

IUPAC1-N,2-N-bis(4-butylphenyl)-1-N,2-N-diphenylbenzene-1,2-diamine
SMILESCCCCc1ccc(N(c2ccccc2)c2ccccc2N(c2ccccc2)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C38H40N2/c1-3-5-15-31-23-27-35(28-24-31)39(33-17-9-7-10-18-33)37-21-13-14-22-38(37)40(34-19-11-8-12-20-34)36-29-25-32(26-30-36)16-6-4-2/h7-14,17-30H,3-6,15-16H2,1-2H3
InChIKeyVSFSLWHWBYERPS-UHFFFAOYSA-N
MW524.75 g/mol
LogP11.31
Rot. Bonds12

About 1-N,2-N-bis(4-butylphenyl)-1-N,2-N-diphenylbenzene-1,2-diamine

1-N,2-N-bis(4-butylphenyl)-1-N,2-N-diphenylbenzene-1,2-diamine (PubChem CID 155490851) has the molecular formula C38H40N2 and a molecular weight of 524.75 g/mol. Its IUPAC name is 1-N,2-N-bis(4-butylphenyl)-1-N,2-N-diphenylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-bis(4-butylphenyl)-1-N,2-N-diphenylbenzene-1,2-diamine
PubChem CID155490851
Molecular FormulaC38H40N2
Molecular Weight524.75 g/mol
Exact Mass524.32
IUPAC Name1-N,2-N-bis(4-butylphenyl)-1-N,2-N-diphenylbenzene-1,2-diamine
SMILESCCCCc1ccc(N(c2ccccc2)c2ccccc2N(c2ccccc2)c2ccc(CCCC)cc2)cc1
InChIInChI=1S/C38H40N2/c1-3-5-15-31-23-27-35(28-24-31)39(33-17-9-7-10-18-33)37-21-13-14-22-38(37)40(34-19-11-8-12-20-34)36-29-25-32(26-30-36)16-6-4-2/h7-14,17-30H,3-6,15-16H2,1-2H3
InChIKeyVSFSLWHWBYERPS-UHFFFAOYSA-N
XLogP11.31
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.75
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis(4-butylphenyl)-1-N,2-N-diphenylbenzene-1,2-diamine?
The IUPAC name of 1-N,2-N-bis(4-butylphenyl)-1-N,2-N-diphenylbenzene-1,2-diamine (CID 155490851) is 1-N,2-N-bis(4-butylphenyl)-1-N,2-N-diphenylbenzene-1,2-diamine.
What is the SMILES notation for 1-N,2-N-bis(4-butylphenyl)-1-N,2-N-diphenylbenzene-1,2-diamine?
The canonical SMILES for 1-N,2-N-bis(4-butylphenyl)-1-N,2-N-diphenylbenzene-1,2-diamine is CCCCc1ccc(N(c2ccccc2)c2ccccc2N(c2ccccc2)c2ccc(CCCC)cc2)cc1.
What is the InChIKey of 1-N,2-N-bis(4-butylphenyl)-1-N,2-N-diphenylbenzene-1,2-diamine?
The InChIKey is VSFSLWHWBYERPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2/c1-3-5-15-31-23-27-35(28-24-31)39(33-17-9-7-10-18-33)37-21-13-14-22-38(37)40(34-19-11-8-12-20-34)36-29-25-32(26-30-36)16-6-4-2/h7-14,17-30H,3-6,15-16H2,1-2H3.
What are the key properties of 1-N,2-N-bis(4-butylphenyl)-1-N,2-N-diphenylbenzene-1,2-diamine?
1-N,2-N-bis(4-butylphenyl)-1-N,2-N-diphenylbenzene-1,2-diamine has a molecular weight of 524.75 g/mol, XLogP of 11.31, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(4-butylphenyl)-1-N,2-N-diphenylbenzene-1,2-diamine is sourced from PubChem (CID 155490851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).