3,6-bis[2,3-bis(4-methylphenyl)phenyl]cyclohexa-3,5-diene-1,2-diimine

C46H38N2 — CID 126542800

IUPAC3,6-bis[2,3-bis(4-methylphenyl)phenyl]cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(c2cccc(-c3ccc(C)cc3)c2-c2ccc(C)cc2)=CC=C(c2cccc(-c3ccc(C)cc3)c2-c2ccc(C)cc2)/C1=N\[H]
InChIInChI=1S/C46H38N2/c1-29-11-19-33(20-12-29)37-7-5-9-39(43(37)35-23-15-31(3)16-24-35)41-27-28-42(46(48)45(41)47)40-10-6-8-38(34-21-13-30(2)14-22-34)44(40)36-25-17-32(4)18-26-36/h5-28,47-48H,1-4H3/b47-45-,48-46+
InChIKeyNMEYTFNHIBZZAV-OCQXYXTHSA-N
MW618.82 g/mol
LogP12.11
Rot. Bonds6

About 3,6-bis[2,3-bis(4-methylphenyl)phenyl]cyclohexa-3,5-diene-1,2-diimine

3,6-bis[2,3-bis(4-methylphenyl)phenyl]cyclohexa-3,5-diene-1,2-diimine (PubChem CID 126542800) has the molecular formula C46H38N2 and a molecular weight of 618.82 g/mol. Its IUPAC name is 3,6-bis[2,3-bis(4-methylphenyl)phenyl]cyclohexa-3,5-diene-1,2-diimine.

Molecular Properties

Compound Name3,6-bis[2,3-bis(4-methylphenyl)phenyl]cyclohexa-3,5-diene-1,2-diimine
PubChem CID126542800
Molecular FormulaC46H38N2
Molecular Weight618.82 g/mol
Exact Mass618.30
IUPAC Name3,6-bis[2,3-bis(4-methylphenyl)phenyl]cyclohexa-3,5-diene-1,2-diimine
SMILES[H]/N=C1/C(c2cccc(-c3ccc(C)cc3)c2-c2ccc(C)cc2)=CC=C(c2cccc(-c3ccc(C)cc3)c2-c2ccc(C)cc2)/C1=N\[H]
InChIInChI=1S/C46H38N2/c1-29-11-19-33(20-12-29)37-7-5-9-39(43(37)35-23-15-31(3)16-24-35)41-27-28-42(46(48)45(41)47)40-10-6-8-38(34-21-13-30(2)14-22-34)44(40)36-25-17-32(4)18-26-36/h5-28,47-48H,1-4H3/b47-45-,48-46+
InChIKeyNMEYTFNHIBZZAV-OCQXYXTHSA-N
XLogP12.11
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 512.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2,3-bis(4-methylphenyl)phenol
CID 175749747
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1-methyl-2-(2-methylphenyl)-3-(4-methylphenyl)benzene
CID 144785199
1,2-bis(4-methylphenyl)-3-thiophosphorosobenzene
CID 70446791
2-methyl-1-[2-methyl-3-(4-methylphenyl)phenyl]-3-(4-methylphenyl)benzene
CID 157107498
[[2,3-bis(4-methylphenyl)phenyl]-phenylmethyl]diazene
CID 57254583
1,2-bis(4-methylphenyl)-3-propylbenzene
CID 173306063
1,8-bis(4-methylphenyl)-10-sulfanylideneanthracen-9-one
CID 154309028
1-(4-methylphenyl)-2-[2-(4-methylphenyl)-6-phenylphenoxy]-3-phenylbenzene
CID 140972747
2-methyl-4,5-bis(4-methylphenyl)fluoren-9-one
CID 70667661

Frequently Asked Questions

What is the IUPAC name of 3,6-bis[2,3-bis(4-methylphenyl)phenyl]cyclohexa-3,5-diene-1,2-diimine?
The IUPAC name of 3,6-bis[2,3-bis(4-methylphenyl)phenyl]cyclohexa-3,5-diene-1,2-diimine (CID 126542800) is 3,6-bis[2,3-bis(4-methylphenyl)phenyl]cyclohexa-3,5-diene-1,2-diimine.
What is the SMILES notation for 3,6-bis[2,3-bis(4-methylphenyl)phenyl]cyclohexa-3,5-diene-1,2-diimine?
The canonical SMILES for 3,6-bis[2,3-bis(4-methylphenyl)phenyl]cyclohexa-3,5-diene-1,2-diimine is [H]/N=C1/C(c2cccc(-c3ccc(C)cc3)c2-c2ccc(C)cc2)=CC=C(c2cccc(-c3ccc(C)cc3)c2-c2ccc(C)cc2)/C1=N\[H].
What is the InChIKey of 3,6-bis[2,3-bis(4-methylphenyl)phenyl]cyclohexa-3,5-diene-1,2-diimine?
The InChIKey is NMEYTFNHIBZZAV-OCQXYXTHSA-N. The full InChI is InChI=1S/C46H38N2/c1-29-11-19-33(20-12-29)37-7-5-9-39(43(37)35-23-15-31(3)16-24-35)41-27-28-42(46(48)45(41)47)40-10-6-8-38(34-21-13-30(2)14-22-34)44(40)36-25-17-32(4)18-26-36/h5-28,47-48H,1-4H3/b47-45-,48-46+.
What are the key properties of 3,6-bis[2,3-bis(4-methylphenyl)phenyl]cyclohexa-3,5-diene-1,2-diimine?
3,6-bis[2,3-bis(4-methylphenyl)phenyl]cyclohexa-3,5-diene-1,2-diimine has a molecular weight of 618.82 g/mol, XLogP of 12.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[2,3-bis(4-methylphenyl)phenyl]cyclohexa-3,5-diene-1,2-diimine is sourced from PubChem (CID 126542800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).