N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine

C45H35N — CID 139496392

IUPACN-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine
SMILESCc1ccc(C(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C45H35N/c1-31-21-25-34(26-22-31)45(33-13-5-3-6-14-33)43-29-41-39-19-11-12-20-40(39)44(30-42(41)37-17-9-10-18-38(37)43)46(35-15-7-4-8-16-35)36-27-23-32(2)24-28-36/h3-30,45H,1-2H3
InChIKeyVZPXBYGGZXFBPQ-UHFFFAOYSA-N
MW589.78 g/mol
LogP12.41
Rot. Bonds6

About N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine

N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine (PubChem CID 139496392) has the molecular formula C45H35N and a molecular weight of 589.78 g/mol. Its IUPAC name is N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine.

Molecular Properties

Compound NameN-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine
PubChem CID139496392
Molecular FormulaC45H35N
Molecular Weight589.78 g/mol
Exact Mass589.28
IUPAC NameN-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine
SMILESCc1ccc(C(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C45H35N/c1-31-21-25-34(26-22-31)45(33-13-5-3-6-14-33)43-29-41-39-19-11-12-20-40(39)44(30-42(41)37-17-9-10-18-38(37)43)46(35-15-7-4-8-16-35)36-27-23-32(2)24-28-36/h3-30,45H,1-2H3
InChIKeyVZPXBYGGZXFBPQ-UHFFFAOYSA-N
XLogP12.41
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 512.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
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
2-methyl-8-[[12-[(8-methyldibenzofuran-2-yl)-phenylmethyl]chrysen-6-yl]-phenylmethyl]dibenzofuran
CID 155454439
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
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
CID 58612530
N-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine
CID 58239802
6-N-(4-methylcyclohexa-1,5-dien-1-yl)-6-N,12-N-bis(4-methylphenyl)-12-N-phenylchrysene-6,12-diamine
CID 155198350
N-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine
CID 161166677
2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyltriphenylene-2,6-diamine
CID 20733869
6-N,12-N-bis(4-fluorophenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
CID 58050655

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine?
The IUPAC name of N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine (CID 139496392) is N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine.
What is the SMILES notation for N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine?
The canonical SMILES for N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine is Cc1ccc(C(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C)cc4)cc3c3ccccc23)cc1.
What is the InChIKey of N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine?
The InChIKey is VZPXBYGGZXFBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N/c1-31-21-25-34(26-22-31)45(33-13-5-3-6-14-33)43-29-41-39-19-11-12-20-40(39)44(30-42(41)37-17-9-10-18-38(37)43)46(35-15-7-4-8-16-35)36-27-23-32(2)24-28-36/h3-30,45H,1-2H3.
What are the key properties of N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine?
N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine has a molecular weight of 589.78 g/mol, XLogP of 12.41, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine is sourced from PubChem (CID 139496392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).