N-[4-[5,6-bis(ethenyl)-3-methyl-4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-N-phenylbenzenecarboximidamide

C37H34N2 — CID 67891632

IUPACN-[4-[5,6-bis(ethenyl)-3-methyl-4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-N-phenylbenzenecarboximidamide
SMILES[H]/N=C(\c1ccccc1)N(c1ccccc1)c1ccc(C2=CC(C)=C(c3ccccc3C)C(C=C)C2C=C)cc1
InChIInChI=1S/C37H34N2/c1-5-32-33(6-2)36(34-20-14-13-15-26(34)3)27(4)25-35(32)28-21-23-31(24-22-28)39(30-18-11-8-12-19-30)37(38)29-16-9-7-10-17-29/h5-25,32-33,38H,1-2H2,3-4H3/b38-37+
InChIKeyRUHPPVBOXMRLGU-HEFFKOSUSA-N
MW506.69 g/mol
LogP9.63
Rot. Bonds7

About N-[4-[5,6-bis(ethenyl)-3-methyl-4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-N-phenylbenzenecarboximidamide

N-[4-[5,6-bis(ethenyl)-3-methyl-4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-N-phenylbenzenecarboximidamide (PubChem CID 67891632) has the molecular formula C37H34N2 and a molecular weight of 506.69 g/mol. Its IUPAC name is N-[4-[5,6-bis(ethenyl)-3-methyl-4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-N-phenylbenzenecarboximidamide.

Molecular Properties

Compound NameN-[4-[5,6-bis(ethenyl)-3-methyl-4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-N-phenylbenzenecarboximidamide
PubChem CID67891632
Molecular FormulaC37H34N2
Molecular Weight506.69 g/mol
Exact Mass506.27
IUPAC NameN-[4-[5,6-bis(ethenyl)-3-methyl-4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-N-phenylbenzenecarboximidamide
SMILES[H]/N=C(\c1ccccc1)N(c1ccccc1)c1ccc(C2=CC(C)=C(c3ccccc3C)C(C=C)C2C=C)cc1
InChIInChI=1S/C37H34N2/c1-5-32-33(6-2)36(34-20-14-13-15-26(34)3)27(4)25-35(32)28-21-23-31(24-22-28)39(30-18-11-8-12-19-30)37(38)29-16-9-7-10-17-29/h5-25,32-33,38H,1-2H2,3-4H3/b38-37+
InChIKeyRUHPPVBOXMRLGU-HEFFKOSUSA-N
XLogP9.63
TPSA27.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5,6-bis(ethenyl)-3-methyl-4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-N-phenylbenzenecarboximidamide?
The IUPAC name of N-[4-[5,6-bis(ethenyl)-3-methyl-4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-N-phenylbenzenecarboximidamide (CID 67891632) is N-[4-[5,6-bis(ethenyl)-3-methyl-4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-N-phenylbenzenecarboximidamide.
What is the SMILES notation for N-[4-[5,6-bis(ethenyl)-3-methyl-4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-N-phenylbenzenecarboximidamide?
The canonical SMILES for N-[4-[5,6-bis(ethenyl)-3-methyl-4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-N-phenylbenzenecarboximidamide is [H]/N=C(\c1ccccc1)N(c1ccccc1)c1ccc(C2=CC(C)=C(c3ccccc3C)C(C=C)C2C=C)cc1.
What is the InChIKey of N-[4-[5,6-bis(ethenyl)-3-methyl-4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-N-phenylbenzenecarboximidamide?
The InChIKey is RUHPPVBOXMRLGU-HEFFKOSUSA-N. The full InChI is InChI=1S/C37H34N2/c1-5-32-33(6-2)36(34-20-14-13-15-26(34)3)27(4)25-35(32)28-21-23-31(24-22-28)39(30-18-11-8-12-19-30)37(38)29-16-9-7-10-17-29/h5-25,32-33,38H,1-2H2,3-4H3/b38-37+.
What are the key properties of N-[4-[5,6-bis(ethenyl)-3-methyl-4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-N-phenylbenzenecarboximidamide?
N-[4-[5,6-bis(ethenyl)-3-methyl-4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-N-phenylbenzenecarboximidamide has a molecular weight of 506.69 g/mol, XLogP of 9.63, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5,6-bis(ethenyl)-3-methyl-4-(2-methylphenyl)cyclohexa-1,3-dien-1-yl]phenyl]-N-phenylbenzenecarboximidamide is sourced from PubChem (CID 67891632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).