6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine

C45H38N2 — CID 143676906

IUPAC6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine
SMILESCC1=CCC(N(c2ccc(C)cc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C)cc4)cc3c3ccccc23)C=C1
InChIInChI=1S/C45H38N2/c1-31-17-23-35(24-18-31)46(34-11-5-4-6-12-34)44-29-42-39-14-8-10-16-41(39)45(30-43(42)38-13-7-9-15-40(38)44)47(36-25-19-32(2)20-26-36)37-27-21-33(3)22-28-37/h4-27,29-30,37H,28H2,1-3H3
InChIKeyCORHBAQNYWSOAK-UHFFFAOYSA-N
MW606.81 g/mol
LogP12.65
Rot. Bonds6

About 6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine

6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine (PubChem CID 143676906) has the molecular formula C45H38N2 and a molecular weight of 606.81 g/mol. Its IUPAC name is 6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine.

Molecular Properties

Compound Name6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine
PubChem CID143676906
Molecular FormulaC45H38N2
Molecular Weight606.81 g/mol
Exact Mass606.30
IUPAC Name6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine
SMILESCC1=CCC(N(c2ccc(C)cc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C)cc4)cc3c3ccccc23)C=C1
InChIInChI=1S/C45H38N2/c1-31-17-23-35(24-18-31)46(34-11-5-4-6-12-34)44-29-42-39-14-8-10-16-41(39)45(30-43(42)38-13-7-9-15-40(38)44)47(36-25-19-32(2)20-26-36)37-27-21-33(3)22-28-37/h4-27,29-30,37H,28H2,1-3H3
InChIKeyCORHBAQNYWSOAK-UHFFFAOYSA-N
XLogP12.65
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.81
LogP ≤ 512.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-(4-methylphenyl)-4-N,4-N-diphenylbenzene-1,4-diamine
CID 143286493
6-N-(4-methylcyclohexa-1,5-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine
CID 155198350
1-N-(4-methylcyclohexa-2,4-dien-1-yl)-1-N-[4-[4-(4-methyl-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(4-methylphenyl)benzene-1,4-diamine
CID 88941579
6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
4-methyl-N-(4-methylcyclohexa-2,4-dien-1-yl)-N-[4-[(E)-2-[4-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]aniline
CID 154950473
2-methyl-6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 59793119
9-N,9-N,20-N,20-N-tetrakis(4-methylphenyl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene-9,20-diamine
CID 59805356
ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 91063235
7-[bis(4-methylphenyl)methyl]-2-N-(4-methylcyclohexa-2,4-dien-1-yl)-2-N,2-N',2-N',7-N',7-N'-pentakis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2',7'-triamine
CID 145338002
4-phenyl-N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 158981468
N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine
CID 139496392
N-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]-N-(4-phenylcyclohexa-2,4-dien-1-yl)naphthalen-1-amine
CID 135299557

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine?
The IUPAC name of 6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine (CID 143676906) is 6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine.
What is the SMILES notation for 6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine?
The canonical SMILES for 6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine is CC1=CCC(N(c2ccc(C)cc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C)cc4)cc3c3ccccc23)C=C1.
What is the InChIKey of 6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine?
The InChIKey is CORHBAQNYWSOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N2/c1-31-17-23-35(24-18-31)46(34-11-5-4-6-12-34)44-29-42-39-14-8-10-16-41(39)45(30-43(42)38-13-7-9-15-40(38)44)47(36-25-19-32(2)20-26-36)37-27-21-33(3)22-28-37/h4-27,29-30,37H,28H2,1-3H3.
What are the key properties of 6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine?
6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine has a molecular weight of 606.81 g/mol, XLogP of 12.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-methylcyclohexa-2,4-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine is sourced from PubChem (CID 143676906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).