3,3,4-trimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[4-[2-methyl-1-[4-(4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]propyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-amine

C46H56N2 — CID 131995002

IUPAC3,3,4-trimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[4-[2-methyl-1-[4-(4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]propyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-amine
SMILESCC1=CCC(N(c2ccc(C)cc2)c2ccc(C(C(C)C)C3C=CC(N(C4=CC(C)(C)C(C)C=C4)C4=CC=C(C)CC4)=CC3)cc2)C=C1
InChIInChI=1S/C46H56N2/c1-32(2)45(37-16-27-42(28-17-37)47(39-20-9-33(3)10-21-39)40-22-11-34(4)12-23-40)38-18-29-43(30-19-38)48(41-24-13-35(5)14-25-41)44-26-15-36(6)46(7,8)31-44/h9-13,15-18,20-22,24,26-32,36,38,40,45H,14,19,23,25H2,1-8H3
InChIKeyVASCJEILGLIJDR-UHFFFAOYSA-N
MW636.97 g/mol
LogP12.65
Rot. Bonds9

About 3,3,4-trimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[4-[2-methyl-1-[4-(4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]propyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-amine

3,3,4-trimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[4-[2-methyl-1-[4-(4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]propyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-amine (PubChem CID 131995002) has the molecular formula C46H56N2 and a molecular weight of 636.97 g/mol. Its IUPAC name is 3,3,4-trimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[4-[2-methyl-1-[4-(4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]propyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3,3,4-trimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[4-[2-methyl-1-[4-(4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]propyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-amine
PubChem CID131995002
Molecular FormulaC46H56N2
Molecular Weight636.97 g/mol
Exact Mass636.44
IUPAC Name3,3,4-trimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[4-[2-methyl-1-[4-(4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]propyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-amine
SMILESCC1=CCC(N(c2ccc(C)cc2)c2ccc(C(C(C)C)C3C=CC(N(C4=CC(C)(C)C(C)C=C4)C4=CC=C(C)CC4)=CC3)cc2)C=C1
InChIInChI=1S/C46H56N2/c1-32(2)45(37-16-27-42(28-17-37)47(39-20-9-33(3)10-21-39)40-22-11-34(4)12-23-40)38-18-29-43(30-19-38)48(41-24-13-35(5)14-25-41)44-26-15-36(6)46(7,8)31-44/h9-13,15-18,20-22,24,26-32,36,38,40,45H,14,19,23,25H2,1-8H3
InChIKeyVASCJEILGLIJDR-UHFFFAOYSA-N
XLogP12.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.97
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3,4-trimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[4-[2-methyl-1-[4-(4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]propyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4-trimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[4-[2-methyl-1-[4-(4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]propyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of 3,3,4-trimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[4-[2-methyl-1-[4-(4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]propyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-amine (CID 131995002) is 3,3,4-trimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[4-[2-methyl-1-[4-(4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]propyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3,3,4-trimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[4-[2-methyl-1-[4-(4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]propyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3,3,4-trimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[4-[2-methyl-1-[4-(4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]propyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-amine is CC1=CCC(N(c2ccc(C)cc2)c2ccc(C(C(C)C)C3C=CC(N(C4=CC(C)(C)C(C)C=C4)C4=CC=C(C)CC4)=CC3)cc2)C=C1.
What is the InChIKey of 3,3,4-trimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[4-[2-methyl-1-[4-(4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]propyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-amine?
The InChIKey is VASCJEILGLIJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N2/c1-32(2)45(37-16-27-42(28-17-37)47(39-20-9-33(3)10-21-39)40-22-11-34(4)12-23-40)38-18-29-43(30-19-38)48(41-24-13-35(5)14-25-41)44-26-15-36(6)46(7,8)31-44/h9-13,15-18,20-22,24,26-32,36,38,40,45H,14,19,23,25H2,1-8H3.
What are the key properties of 3,3,4-trimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[4-[2-methyl-1-[4-(4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]propyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-amine?
3,3,4-trimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[4-[2-methyl-1-[4-(4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]propyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-amine has a molecular weight of 636.97 g/mol, XLogP of 12.65, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4-trimethyl-N-(4-methylcyclohexa-1,3-dien-1-yl)-N-[4-[2-methyl-1-[4-(4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)anilino)phenyl]propyl]cyclohexa-1,5-dien-1-yl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 131995002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).