1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine

C43H47N3 — CID 67746680

IUPAC1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine
SMILESCCCCCN.Cc1cccc(N(c2ccccc2)C2(N(c3ccccc3)c3cccc(C)c3)C=CC(c3ccccc3)=CC2)c1
InChIInChI=1S/C38H34N2.C5H13N/c1-30-14-12-22-36(28-30)39(34-18-8-4-9-19-34)38(26-24-33(25-27-38)32-16-6-3-7-17-32)40(35-20-10-5-11-21-35)37-23-13-15-31(2)29-37;1-2-3-4-5-6/h3-26,28-29H,27H2,1-2H3;2-6H2,1H3
InChIKeyPPVNVEWWBFQJMT-UHFFFAOYSA-N
MW605.87 g/mol
LogP11.15
Rot. Bonds10

About 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine

1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine (PubChem CID 67746680) has the molecular formula C43H47N3 and a molecular weight of 605.87 g/mol. Its IUPAC name is 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine.

Molecular Properties

Compound Name1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine
PubChem CID67746680
Molecular FormulaC43H47N3
Molecular Weight605.87 g/mol
Exact Mass605.38
IUPAC Name1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine
SMILESCCCCCN.Cc1cccc(N(c2ccccc2)C2(N(c3ccccc3)c3cccc(C)c3)C=CC(c3ccccc3)=CC2)c1
InChIInChI=1S/C38H34N2.C5H13N/c1-30-14-12-22-36(28-30)39(34-18-8-4-9-19-34)38(26-24-33(25-27-38)32-16-6-3-7-17-32)40(35-20-10-5-11-21-35)37-23-13-15-31(2)29-37;1-2-3-4-5-6/h3-26,28-29H,27H2,1-2H3;2-6H2,1H3
InChIKeyPPVNVEWWBFQJMT-UHFFFAOYSA-N
XLogP11.15
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.87
LogP ≤ 511.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine
CID 66775610
N-[4-[4-(4-butyl-N-(3-methylphenyl)anilino)-4-phenylcyclohexa-1,5-dien-1-yl]phenyl]-N-(4-butylphenyl)-3-methylaniline
CID 66624935
N-[4-[4-(4-butyl-N-(4-butylphenyl)anilino)phenyl]-1-phenylcyclohexa-2,4-dien-1-yl]-3-methyl-N-(3-methylphenyl)aniline
CID 67527922
pentan-1-amine;1,3-xylene
CID 174917412
(5S)-5-bromo-5-heptyl-2-phenylcyclohexa-1,3-diene
CID 124637051
5-bromo-5-hexoxy-2-phenylcyclohexa-1,3-diene
CID 174534699
N'-butyl-N'-(3-methylphenyl)propane-1,3-diamine
CID 43136076
butyl 1-bromo-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 67904983
3-(N-[4-[1-(N-(3-hydroxyphenyl)anilino)-4-phenylcyclohexa-2,4-dien-1-yl]phenyl]anilino)phenol
CID 149250478
1-methyl-N-(3-methylphenyl)-4-phenylcyclohexa-2,4-diene-1-sulfonamide
CID 175124759
(1-pentoxy-4-phenylcyclohexa-2,4-dien-1-yl)boronic acid
CID 174951146
N,N-diphenyl-4-[4-(N-phenylanilino)-4-(4-phenylphenyl)cyclohexa-1,5-dien-1-yl]aniline
CID 156696923

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine?
The IUPAC name of 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine (CID 67746680) is 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine.
What is the SMILES notation for 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine?
The canonical SMILES for 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine is CCCCCN.Cc1cccc(N(c2ccccc2)C2(N(c3ccccc3)c3cccc(C)c3)C=CC(c3ccccc3)=CC2)c1.
What is the InChIKey of 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine?
The InChIKey is PPVNVEWWBFQJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2.C5H13N/c1-30-14-12-22-36(28-30)39(34-18-8-4-9-19-34)38(26-24-33(25-27-38)32-16-6-3-7-17-32)40(35-20-10-5-11-21-35)37-23-13-15-31(2)29-37;1-2-3-4-5-6/h3-26,28-29H,27H2,1-2H3;2-6H2,1H3.
What are the key properties of 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine?
1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine has a molecular weight of 605.87 g/mol, XLogP of 11.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N'-bis(3-methylphenyl)-1-N,1-N',4-triphenylcyclohexa-2,4-diene-1,1-diamine;pentan-1-amine is sourced from PubChem (CID 67746680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).