3,4-bis(3,4-dimethylphenyl)-1,2-diphenylchrysene-6,12-diamine

C46H38N2 — CID 177255914

IUPAC3,4-bis(3,4-dimethylphenyl)-1,2-diphenylchrysene-6,12-diamine
SMILESCc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c(N)cc4c5ccccc5c(N)cc4c3c2-c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C46H38N2/c1-27-19-21-33(23-29(27)3)43-41(31-13-7-5-8-14-31)42(32-15-9-6-10-16-32)46-40(48)25-37-35-17-11-12-18-36(35)39(47)26-38(37)45(46)44(43)34-22-20-28(2)30(4)24-34/h5-26H,47-48H2,1-4H3
InChIKeyLIJOWYCDNGYRQA-UHFFFAOYSA-N
MW618.82 g/mol
LogP12.21
Rot. Bonds4

About 3,4-bis(3,4-dimethylphenyl)-1,2-diphenylchrysene-6,12-diamine

3,4-bis(3,4-dimethylphenyl)-1,2-diphenylchrysene-6,12-diamine (PubChem CID 177255914) has the molecular formula C46H38N2 and a molecular weight of 618.82 g/mol. Its IUPAC name is 3,4-bis(3,4-dimethylphenyl)-1,2-diphenylchrysene-6,12-diamine.

Molecular Properties

Compound Name3,4-bis(3,4-dimethylphenyl)-1,2-diphenylchrysene-6,12-diamine
PubChem CID177255914
Molecular FormulaC46H38N2
Molecular Weight618.82 g/mol
Exact Mass618.30
IUPAC Name3,4-bis(3,4-dimethylphenyl)-1,2-diphenylchrysene-6,12-diamine
SMILESCc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c(N)cc4c5ccccc5c(N)cc4c3c2-c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C46H38N2/c1-27-19-21-33(23-29(27)3)43-41(31-13-7-5-8-14-31)42(32-15-9-6-10-16-32)46-40(48)25-37-35-17-11-12-18-36(35)39(47)26-38(37)45(46)44(43)34-22-20-28(2)30(4)24-34/h5-26H,47-48H2,1-4H3
InChIKeyLIJOWYCDNGYRQA-UHFFFAOYSA-N
XLogP12.21
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.82
LogP ≤ 512.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis(3,4-dimethylphenyl)-1,2-diphenylchrysene-6,12-diamine?
The IUPAC name of 3,4-bis(3,4-dimethylphenyl)-1,2-diphenylchrysene-6,12-diamine (CID 177255914) is 3,4-bis(3,4-dimethylphenyl)-1,2-diphenylchrysene-6,12-diamine.
What is the SMILES notation for 3,4-bis(3,4-dimethylphenyl)-1,2-diphenylchrysene-6,12-diamine?
The canonical SMILES for 3,4-bis(3,4-dimethylphenyl)-1,2-diphenylchrysene-6,12-diamine is Cc1ccc(-c2c(-c3ccccc3)c(-c3ccccc3)c3c(N)cc4c5ccccc5c(N)cc4c3c2-c2ccc(C)c(C)c2)cc1C.
What is the InChIKey of 3,4-bis(3,4-dimethylphenyl)-1,2-diphenylchrysene-6,12-diamine?
The InChIKey is LIJOWYCDNGYRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2/c1-27-19-21-33(23-29(27)3)43-41(31-13-7-5-8-14-31)42(32-15-9-6-10-16-32)46-40(48)25-37-35-17-11-12-18-36(35)39(47)26-38(37)45(46)44(43)34-22-20-28(2)30(4)24-34/h5-26H,47-48H2,1-4H3.
What are the key properties of 3,4-bis(3,4-dimethylphenyl)-1,2-diphenylchrysene-6,12-diamine?
3,4-bis(3,4-dimethylphenyl)-1,2-diphenylchrysene-6,12-diamine has a molecular weight of 618.82 g/mol, XLogP of 12.21, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(3,4-dimethylphenyl)-1,2-diphenylchrysene-6,12-diamine is sourced from PubChem (CID 177255914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).