4-N-cyclohexa-1,5-dien-1-yl-1-N-[4-(N-(3-methylcyclohexa-2,4-dien-1-yl)anilino)cyclohexa-1,5-dien-1-yl]-4-N-phenylbenzene-1,4-diamine

C37H37N3 — CID 145498164

IUPAC4-N-cyclohexa-1,5-dien-1-yl-1-N-[4-(N-(3-methylcyclohexa-2,4-dien-1-yl)anilino)cyclohexa-1,5-dien-1-yl]-4-N-phenylbenzene-1,4-diamine
SMILESCC1=CC(N(c2ccccc2)C2C=CC(Nc3ccc(N(C4=CCCC=C4)c4ccccc4)cc3)=CC2)CC=C1
InChIInChI=1S/C37H37N3/c1-29-12-11-19-37(28-29)40(34-17-9-4-10-18-34)36-26-22-31(23-27-36)38-30-20-24-35(25-21-30)39(32-13-5-2-6-14-32)33-15-7-3-8-16-33/h2,4-7,9-18,20-26,28,36-38H,3,8,19,27H2,1H3
InChIKeyIBXIBQCNBAQSBJ-UHFFFAOYSA-N
MW523.72 g/mol
LogP9.46
Rot. Bonds8

About 4-N-cyclohexa-1,5-dien-1-yl-1-N-[4-(N-(3-methylcyclohexa-2,4-dien-1-yl)anilino)cyclohexa-1,5-dien-1-yl]-4-N-phenylbenzene-1,4-diamine

4-N-cyclohexa-1,5-dien-1-yl-1-N-[4-(N-(3-methylcyclohexa-2,4-dien-1-yl)anilino)cyclohexa-1,5-dien-1-yl]-4-N-phenylbenzene-1,4-diamine (PubChem CID 145498164) has the molecular formula C37H37N3 and a molecular weight of 523.72 g/mol. Its IUPAC name is 4-N-cyclohexa-1,5-dien-1-yl-1-N-[4-(N-(3-methylcyclohexa-2,4-dien-1-yl)anilino)cyclohexa-1,5-dien-1-yl]-4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexa-1,5-dien-1-yl-1-N-[4-(N-(3-methylcyclohexa-2,4-dien-1-yl)anilino)cyclohexa-1,5-dien-1-yl]-4-N-phenylbenzene-1,4-diamine
PubChem CID145498164
Molecular FormulaC37H37N3
Molecular Weight523.72 g/mol
Exact Mass523.30
IUPAC Name4-N-cyclohexa-1,5-dien-1-yl-1-N-[4-(N-(3-methylcyclohexa-2,4-dien-1-yl)anilino)cyclohexa-1,5-dien-1-yl]-4-N-phenylbenzene-1,4-diamine
SMILESCC1=CC(N(c2ccccc2)C2C=CC(Nc3ccc(N(C4=CCCC=C4)c4ccccc4)cc3)=CC2)CC=C1
InChIInChI=1S/C37H37N3/c1-29-12-11-19-37(28-29)40(34-17-9-4-10-18-34)36-26-22-31(23-27-36)38-30-20-24-35(25-21-30)39(32-13-5-2-6-14-32)33-15-7-3-8-16-33/h2,4-7,9-18,20-26,28,36-38H,3,8,19,27H2,1H3
InChIKeyIBXIBQCNBAQSBJ-UHFFFAOYSA-N
XLogP9.46
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.72
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexa-1,5-dien-1-yl-1-N-[4-(N-(3-methylcyclohexa-2,4-dien-1-yl)anilino)cyclohexa-1,5-dien-1-yl]-4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 4-N-cyclohexa-1,5-dien-1-yl-1-N-[4-(N-(3-methylcyclohexa-2,4-dien-1-yl)anilino)cyclohexa-1,5-dien-1-yl]-4-N-phenylbenzene-1,4-diamine (CID 145498164) is 4-N-cyclohexa-1,5-dien-1-yl-1-N-[4-(N-(3-methylcyclohexa-2,4-dien-1-yl)anilino)cyclohexa-1,5-dien-1-yl]-4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-cyclohexa-1,5-dien-1-yl-1-N-[4-(N-(3-methylcyclohexa-2,4-dien-1-yl)anilino)cyclohexa-1,5-dien-1-yl]-4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 4-N-cyclohexa-1,5-dien-1-yl-1-N-[4-(N-(3-methylcyclohexa-2,4-dien-1-yl)anilino)cyclohexa-1,5-dien-1-yl]-4-N-phenylbenzene-1,4-diamine is CC1=CC(N(c2ccccc2)C2C=CC(Nc3ccc(N(C4=CCCC=C4)c4ccccc4)cc3)=CC2)CC=C1.
What is the InChIKey of 4-N-cyclohexa-1,5-dien-1-yl-1-N-[4-(N-(3-methylcyclohexa-2,4-dien-1-yl)anilino)cyclohexa-1,5-dien-1-yl]-4-N-phenylbenzene-1,4-diamine?
The InChIKey is IBXIBQCNBAQSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N3/c1-29-12-11-19-37(28-29)40(34-17-9-4-10-18-34)36-26-22-31(23-27-36)38-30-20-24-35(25-21-30)39(32-13-5-2-6-14-32)33-15-7-3-8-16-33/h2,4-7,9-18,20-26,28,36-38H,3,8,19,27H2,1H3.
What are the key properties of 4-N-cyclohexa-1,5-dien-1-yl-1-N-[4-(N-(3-methylcyclohexa-2,4-dien-1-yl)anilino)cyclohexa-1,5-dien-1-yl]-4-N-phenylbenzene-1,4-diamine?
4-N-cyclohexa-1,5-dien-1-yl-1-N-[4-(N-(3-methylcyclohexa-2,4-dien-1-yl)anilino)cyclohexa-1,5-dien-1-yl]-4-N-phenylbenzene-1,4-diamine has a molecular weight of 523.72 g/mol, XLogP of 9.46, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexa-1,5-dien-1-yl-1-N-[4-(N-(3-methylcyclohexa-2,4-dien-1-yl)anilino)cyclohexa-1,5-dien-1-yl]-4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 145498164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).