1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine

C44H40N4 — CID 177073687

IUPAC1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
SMILESCc1cc(C)c(N(c2ccc(N(c3ccncn3)c3ccc4ccccc4c3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C44H40N4/c1-29-24-31(3)43(32(4)25-29)48(44-33(5)26-30(2)27-34(44)6)38-19-17-37(18-20-38)47(41-22-23-45-28-46-41)40-21-16-35-12-10-11-15-39(35)42(40)36-13-8-7-9-14-36/h7-28H,1-6H3
InChIKeyRGUVTIUUJHBFII-UHFFFAOYSA-N
MW624.83 g/mol
LogP12.09
Rot. Bonds7

About 1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine

1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine (PubChem CID 177073687) has the molecular formula C44H40N4 and a molecular weight of 624.83 g/mol. Its IUPAC name is 1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
PubChem CID177073687
Molecular FormulaC44H40N4
Molecular Weight624.83 g/mol
Exact Mass624.33
IUPAC Name1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
SMILESCc1cc(C)c(N(c2ccc(N(c3ccncn3)c3ccc4ccccc4c3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C44H40N4/c1-29-24-31(3)43(32(4)25-29)48(44-33(5)26-30(2)27-34(44)6)38-19-17-37(18-20-38)47(41-22-23-45-28-46-41)40-21-16-35-12-10-11-15-39(35)42(40)36-13-8-7-9-14-36/h7-28H,1-6H3
InChIKeyRGUVTIUUJHBFII-UHFFFAOYSA-N
XLogP12.09
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.83
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-1-N-(1-phenylnaphthalen-2-yl)-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 177073725
1-N-[4-phenyl-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 177073691
1-N-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-N-(1-phenylnaphthalen-2-yl)-3-N,3-N-bis(2,4,6-trimethylphenyl)benzene-1,3-diamine
CID 177074062
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine
CID 177074093
4-N-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-4-N-[4-phenyl-6-(1-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]-1-N,1-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 177073694
N-[4-bis(2,4,6-trimethylphenyl)boranylphenyl]-5-phenyl-N-(1-phenylnaphthalen-2-yl)pyrimidin-2-amine
CID 177073815
N-[4-[bis(2,4,6-trimethylphenyl)methyl]phenyl]-4,6-diphenyl-N-(1-phenylnaphthalen-2-yl)-1,3,5-triazin-2-amine
CID 177074442
N-[4-bis(2,4,6-trimethylphenyl)boranylnaphthalen-1-yl]-N-(1-phenylnaphthalen-2-yl)pyrazin-2-amine
CID 177074151
3-methyl-N-[4-[naphthalen-1-yl(pyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 90836340
1-N,1-N-dipyridin-2-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 177074307
1-N-(4-phenylphenyl)-1-N-pyrazin-2-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine
CID 177074297
5,9,9-trimethyl-N-(1-phenylnaphthalen-2-yl)-N-(4-phenylphenyl)fluoren-2-amine
CID 171740895

Frequently Asked Questions

What is the IUPAC name of 1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine?
The IUPAC name of 1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine (CID 177073687) is 1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine is Cc1cc(C)c(N(c2ccc(N(c3ccncn3)c3ccc4ccccc4c3-c3ccccc3)cc2)c2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of 1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine?
The InChIKey is RGUVTIUUJHBFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N4/c1-29-24-31(3)43(32(4)25-29)48(44-33(5)26-30(2)27-34(44)6)38-19-17-37(18-20-38)47(41-22-23-45-28-46-41)40-21-16-35-12-10-11-15-39(35)42(40)36-13-8-7-9-14-36/h7-28H,1-6H3.
What are the key properties of 1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine?
1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine has a molecular weight of 624.83 g/mol, XLogP of 12.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-phenylnaphthalen-2-yl)-1-N-pyrimidin-4-yl-4-N,4-N-bis(2,4,6-trimethylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 177073687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).