6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine

C50H46N2 — CID 59514966

IUPAC6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine
SMILESCc1ccc(N(c2ccc(C)c(C)c2)c2cc3c4ccccc4c(N(c4ccc(C)c(C)c4)c4ccc(C)c(C)c4)cc3c3ccccc23)cc1C
InChIInChI=1S/C50H46N2/c1-31-17-21-39(25-35(31)5)51(40-22-18-32(2)36(6)26-40)49-29-47-44-14-10-12-16-46(44)50(30-48(47)43-13-9-11-15-45(43)49)52(41-23-19-33(3)37(7)27-41)42-24-20-34(4)38(8)28-42/h9-30H,1-8H3
InChIKeySIEYGCOROKCHEO-UHFFFAOYSA-N
MW674.93 g/mol
LogP14.55
Rot. Bonds6

About 6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine

6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine (PubChem CID 59514966) has the molecular formula C50H46N2 and a molecular weight of 674.93 g/mol. Its IUPAC name is 6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine.

Molecular Properties

Compound Name6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine
PubChem CID59514966
Molecular FormulaC50H46N2
Molecular Weight674.93 g/mol
Exact Mass674.37
IUPAC Name6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine
SMILESCc1ccc(N(c2ccc(C)c(C)c2)c2cc3c4ccccc4c(N(c4ccc(C)c(C)c4)c4ccc(C)c(C)c4)cc3c3ccccc23)cc1C
InChIInChI=1S/C50H46N2/c1-31-17-21-39(25-35(31)5)51(40-22-18-32(2)36(6)26-40)49-29-47-44-14-10-12-16-46(44)50(30-48(47)43-13-9-11-15-45(43)49)52(41-23-19-33(3)37(7)27-41)42-24-20-34(4)38(8)28-42/h9-30H,1-8H3
InChIKeySIEYGCOROKCHEO-UHFFFAOYSA-N
XLogP14.55
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.93
LogP ≤ 514.55
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,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-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

Frequently Asked Questions

What is the IUPAC name of 6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine?
The IUPAC name of 6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine (CID 59514966) is 6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine.
What is the SMILES notation for 6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine?
The canonical SMILES for 6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine is Cc1ccc(N(c2ccc(C)c(C)c2)c2cc3c4ccccc4c(N(c4ccc(C)c(C)c4)c4ccc(C)c(C)c4)cc3c3ccccc23)cc1C.
What is the InChIKey of 6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine?
The InChIKey is SIEYGCOROKCHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46N2/c1-31-17-21-39(25-35(31)5)51(40-22-18-32(2)36(6)26-40)49-29-47-44-14-10-12-16-46(44)50(30-48(47)43-13-9-11-15-45(43)49)52(41-23-19-33(3)37(7)27-41)42-24-20-34(4)38(8)28-42/h9-30H,1-8H3.
What are the key properties of 6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine?
6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine has a molecular weight of 674.93 g/mol, XLogP of 14.55, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)chrysene-6,12-diamine is sourced from PubChem (CID 59514966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).