6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine

C50H38N2 — CID 137470587

IUPAC6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
SMILESCc1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccc(C)cc4)c4ccc(-c5ccccc5)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C50H38N2/c1-35-21-27-40(28-22-35)51(39-15-7-4-8-16-39)49-33-47-44-18-10-12-20-46(44)50(34-48(47)43-17-9-11-19-45(43)49)52(41-29-23-36(2)24-30-41)42-31-25-38(26-32-42)37-13-5-3-6-14-37/h3-34H,1-2H3
InChIKeyUOVMJJHDHYVTIB-UHFFFAOYSA-N
MW666.87 g/mol
LogP14.37
Rot. Bonds7

About 6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine

6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine (PubChem CID 137470587) has the molecular formula C50H38N2 and a molecular weight of 666.87 g/mol. Its IUPAC name is 6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine.

Molecular Properties

Compound Name6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
PubChem CID137470587
Molecular FormulaC50H38N2
Molecular Weight666.87 g/mol
Exact Mass666.30
IUPAC Name6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
SMILESCc1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccc(C)cc4)c4ccc(-c5ccccc5)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C50H38N2/c1-35-21-27-40(28-22-35)51(39-15-7-4-8-16-39)49-33-47-44-18-10-12-20-46(44)50(34-48(47)43-17-9-11-19-45(43)49)52(41-29-23-36(2)24-30-41)42-31-25-38(26-32-42)37-13-5-3-6-14-37/h3-34H,1-2H3
InChIKeyUOVMJJHDHYVTIB-UHFFFAOYSA-N
XLogP14.37
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.87
LogP ≤ 514.37
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,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine with MolForge

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Related Compounds

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
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
6-N,12-N-bis(3-methylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-dinaphthalen-2-yl-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-diphenyl-6-N,12-N-bis(3-phenylphenyl)chrysene-6,12-diamine;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 158234025
N,N-bis(4-phenylphenyl)-12-[2-[12-(4-phenyl-N-(4-phenylphenyl)anilino)chrysen-6-yl]ethynyl]chrysen-6-amine
CID 89107181
6-N,12-N-bis(4-methylphenyl)-6-N,12-N-dinaphthalen-1-ylchrysene-6,12-diamine;6-N,12-N-bis[4-(2-methylpropyl)phenyl]-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-diphenyl-6-N,12-N-bis[4-(4-phenylphenyl)phenyl]chrysene-6,12-diamine;6-N,6-N,12-N,12-N-tetrakis(4-phenylphenyl)chrysene-6,12-diamine
CID 159999611
6-N,12-N-bis(4-phenylphenyl)-6-N,12-N-bis(4-triphenylsilylphenyl)chrysene-6,12-diamine
CID 140926347
N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine
CID 139496392
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
CID 58612530
N-(3-phenylphenyl)-N-(4-phenylphenyl)chrysen-6-amine
CID 170135249
2-N,6-N-bis(4-methylphenyl)-2-N,6-N-diphenyltriphenylene-2,6-diamine
CID 20733869

Frequently Asked Questions

What is the IUPAC name of 6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine?
The IUPAC name of 6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine (CID 137470587) is 6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine.
What is the SMILES notation for 6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine?
The canonical SMILES for 6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine is Cc1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccc(C)cc4)c4ccc(-c5ccccc5)cc4)cc3c3ccccc23)cc1.
What is the InChIKey of 6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine?
The InChIKey is UOVMJJHDHYVTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H38N2/c1-35-21-27-40(28-22-35)51(39-15-7-4-8-16-39)49-33-47-44-18-10-12-20-46(44)50(34-48(47)43-17-9-11-19-45(43)49)52(41-29-23-36(2)24-30-41)42-31-25-38(26-32-42)37-13-5-3-6-14-37/h3-34H,1-2H3.
What are the key properties of 6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine?
6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine has a molecular weight of 666.87 g/mol, XLogP of 14.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine is sourced from PubChem (CID 137470587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).