1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine

C33H32N2 — CID 134447783

IUPAC1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine
SMILESC1=CCC=C(c2ccc(NC3=CC=C(N(C4=CCC=CC=C4)c4ccccc4)CCC3)cc2)C=C1
InChIInChI=1S/C33H32N2/c1-2-7-14-27(13-6-1)28-21-23-30(24-22-28)34-29-15-12-20-33(26-25-29)35(32-18-10-5-11-19-32)31-16-8-3-4-9-17-31/h1-6,8,10-11,13-14,16-19,21-26,34H,7,9,12,15,20H2
InChIKeyXYXRQVBPWDWMLS-UHFFFAOYSA-N
MW456.63 g/mol
LogP8.86
Rot. Bonds6

About 1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine

1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine (PubChem CID 134447783) has the molecular formula C33H32N2 and a molecular weight of 456.63 g/mol. Its IUPAC name is 1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine.

Molecular Properties

Compound Name1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine
PubChem CID134447783
Molecular FormulaC33H32N2
Molecular Weight456.63 g/mol
Exact Mass456.26
IUPAC Name1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine
SMILESC1=CCC=C(c2ccc(NC3=CC=C(N(C4=CCC=CC=C4)c4ccccc4)CCC3)cc2)C=C1
InChIInChI=1S/C33H32N2/c1-2-7-14-27(13-6-1)28-21-23-30(24-22-28)34-29-15-12-20-33(26-25-29)35(32-18-10-5-11-19-32)31-16-8-3-4-9-17-31/h1-6,8,10-11,13-14,16-19,21-26,34H,7,9,12,15,20H2
InChIKeyXYXRQVBPWDWMLS-UHFFFAOYSA-N
XLogP8.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine?
The IUPAC name of 1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine (CID 134447783) is 1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine.
What is the SMILES notation for 1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine?
The canonical SMILES for 1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine is C1=CCC=C(c2ccc(NC3=CC=C(N(C4=CCC=CC=C4)c4ccccc4)CCC3)cc2)C=C1.
What is the InChIKey of 1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine?
The InChIKey is XYXRQVBPWDWMLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2/c1-2-7-14-27(13-6-1)28-21-23-30(24-22-28)34-29-15-12-20-33(26-25-29)35(32-18-10-5-11-19-32)31-16-8-3-4-9-17-31/h1-6,8,10-11,13-14,16-19,21-26,34H,7,9,12,15,20H2.
What are the key properties of 1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine?
1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine has a molecular weight of 456.63 g/mol, XLogP of 8.86, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-cyclohepta-1,4,6-trien-1-yl-4-N-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-1-N-phenylcyclohepta-1,3-diene-1,4-diamine is sourced from PubChem (CID 134447783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).