1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine

C32H35ClN2 — CID 155425008

IUPAC1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(Nc2cc(-c3ccccc3)cc(Nc3ccc(C(C)(C)C)cc3)c2Cl)cc1
InChIInChI=1S/C32H35ClN2/c1-31(2,3)24-12-16-26(17-13-24)34-28-20-23(22-10-8-7-9-11-22)21-29(30(28)33)35-27-18-14-25(15-19-27)32(4,5)6/h7-21,34-35H,1-6H3
InChIKeyLEVDNQXOKCJYIX-UHFFFAOYSA-N
MW483.10 g/mol
LogP10.09
Rot. Bonds5

About 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine

1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine (PubChem CID 155425008) has the molecular formula C32H35ClN2 and a molecular weight of 483.10 g/mol. Its IUPAC name is 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine
PubChem CID155425008
Molecular FormulaC32H35ClN2
Molecular Weight483.10 g/mol
Exact Mass482.25
IUPAC Name1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine
SMILESCC(C)(C)c1ccc(Nc2cc(-c3ccccc3)cc(Nc3ccc(C(C)(C)C)cc3)c2Cl)cc1
InChIInChI=1S/C32H35ClN2/c1-31(2,3)24-12-16-26(17-13-24)34-28-20-23(22-10-8-7-9-11-22)21-29(30(28)33)35-27-18-14-25(15-19-27)32(4,5)6/h7-21,34-35H,1-6H3
InChIKeyLEVDNQXOKCJYIX-UHFFFAOYSA-N
XLogP10.09
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.10
LogP ≤ 510.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine (CID 155425008) is 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine is CC(C)(C)c1ccc(Nc2cc(-c3ccccc3)cc(Nc3ccc(C(C)(C)C)cc3)c2Cl)cc1.
What is the InChIKey of 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine?
The InChIKey is LEVDNQXOKCJYIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN2/c1-31(2,3)24-12-16-26(17-13-24)34-28-20-23(22-10-8-7-9-11-22)21-29(30(28)33)35-27-18-14-25(15-19-27)32(4,5)6/h7-21,34-35H,1-6H3.
What are the key properties of 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine?
1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine has a molecular weight of 483.10 g/mol, XLogP of 10.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-5-phenylbenzene-1,3-diamine is sourced from PubChem (CID 155425008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).