2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine

C48H44ClN3 — CID 150854821

IUPAC2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c(Cl)c(N(c3ccc(C)cc3)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C48H44ClN3/c1-33-7-19-39(20-8-33)50(40-21-9-34(2)10-22-40)45-31-46(51(41-23-11-35(3)12-24-41)42-25-13-36(4)14-26-42)48(49)47(32-45)52(43-27-15-37(5)16-28-43)44-29-17-38(6)18-30-44/h7-32H,1-6H3
InChIKeyKQUGAEXQVLKTDQ-UHFFFAOYSA-N
MW698.35 g/mol
LogP14.60
Rot. Bonds9

About 2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine

2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine (PubChem CID 150854821) has the molecular formula C48H44ClN3 and a molecular weight of 698.35 g/mol. Its IUPAC name is 2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine.

Molecular Properties

Compound Name2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine
PubChem CID150854821
Molecular FormulaC48H44ClN3
Molecular Weight698.35 g/mol
Exact Mass697.32
IUPAC Name2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine
SMILESCc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c(Cl)c(N(c3ccc(C)cc3)c3ccc(C)cc3)c2)cc1
InChIInChI=1S/C48H44ClN3/c1-33-7-19-39(20-8-33)50(40-21-9-34(2)10-22-40)45-31-46(51(41-23-11-35(3)12-24-41)42-25-13-36(4)14-26-42)48(49)47(32-45)52(43-27-15-37(5)16-28-43)44-29-17-38(6)18-30-44/h7-32H,1-6H3
InChIKeyKQUGAEXQVLKTDQ-UHFFFAOYSA-N
XLogP14.60
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.35
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,3-N-bis(4-methylphenyl)-5-N,5-N-diphenylbenzene-1,3,5-triamine
CID 167072947
4-chloro-3,5-difluoro-N,N-bis(4-methylphenyl)aniline
CID 171448905
ethane;1-N,1-N,4-N,4-N-tetrakis(4-methylphenyl)benzene-1,4-diamine
CID 145303596
1-N-[4-[3,5-bis[4-(4-tert-butyl-N-[3-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-chloro-5-methylphenyl]anilino)phenyl]phenyl]phenyl]-1-N,3-N,3-N-tris(4-tert-butylphenyl)-2-chloro-5-methylbenzene-1,3-diamine
CID 161329962
3-N,3-N-bis(4-tert-butylphenyl)-2-chloro-1-N,1-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 142466948
4-methyl-N-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N-(4-methylphenyl)aniline
CID 159454269
2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
CID 171467085
3,5-dibromo-N,N-bis(4-methylphenyl)aniline
CID 58544695
4-N-(4-tert-butyl-2-methylphenyl)-1-N-(4-tert-butylphenyl)-1-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 143059806
N-[4-[4-[N-(4-chlorophenyl)-4-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenyl]phenyl]-4-methyl-N-phenylaniline
CID 153085376
ethane;methanol;4-methyl-N,N-bis(4-methylphenyl)aniline
CID 143762169
1-N,5-N-bis[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-1-N,5-N-bis(4-methylphenyl)naphthalene-1,5-diamine
CID 20754064

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine?
The IUPAC name of 2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine (CID 150854821) is 2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine.
What is the SMILES notation for 2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine?
The canonical SMILES for 2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine is Cc1ccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C)cc3)c3ccc(C)cc3)c(Cl)c(N(c3ccc(C)cc3)c3ccc(C)cc3)c2)cc1.
What is the InChIKey of 2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine?
The InChIKey is KQUGAEXQVLKTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44ClN3/c1-33-7-19-39(20-8-33)50(40-21-9-34(2)10-22-40)45-31-46(51(41-23-11-35(3)12-24-41)42-25-13-36(4)14-26-42)48(49)47(32-45)52(43-27-15-37(5)16-28-43)44-29-17-38(6)18-30-44/h7-32H,1-6H3.
What are the key properties of 2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine?
2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine has a molecular weight of 698.35 g/mol, XLogP of 14.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N,1-N,3-N,3-N,5-N,5-N-hexakis(4-methylphenyl)benzene-1,3,5-triamine is sourced from PubChem (CID 150854821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).