1,2,3,4-tetrakis(3-methylphenyl)chrysene-6,12-diamine

C46H38N2 — CID 177255915

IUPAC1,2,3,4-tetrakis(3-methylphenyl)chrysene-6,12-diamine
SMILESCc1cccc(-c2c(-c3cccc(C)c3)c(-c3cccc(C)c3)c3c(c(N)cc4c5ccccc5c(N)cc43)c2-c2cccc(C)c2)c1
InChIInChI=1S/C46H38N2/c1-27-11-7-15-31(21-27)41-42(32-16-8-12-28(2)22-32)44(34-18-10-14-30(4)24-34)46-40(48)25-37-35-19-5-6-20-36(35)39(47)26-38(37)45(46)43(41)33-17-9-13-29(3)23-33/h5-26H,47-48H2,1-4H3
InChIKeySBXXSKXELNRLME-UHFFFAOYSA-N
MW618.82 g/mol
LogP12.21
Rot. Bonds4

About 1,2,3,4-tetrakis(3-methylphenyl)chrysene-6,12-diamine

1,2,3,4-tetrakis(3-methylphenyl)chrysene-6,12-diamine (PubChem CID 177255915) has the molecular formula C46H38N2 and a molecular weight of 618.82 g/mol. Its IUPAC name is 1,2,3,4-tetrakis(3-methylphenyl)chrysene-6,12-diamine.

Molecular Properties

Compound Name1,2,3,4-tetrakis(3-methylphenyl)chrysene-6,12-diamine
PubChem CID177255915
Molecular FormulaC46H38N2
Molecular Weight618.82 g/mol
Exact Mass618.30
IUPAC Name1,2,3,4-tetrakis(3-methylphenyl)chrysene-6,12-diamine
SMILESCc1cccc(-c2c(-c3cccc(C)c3)c(-c3cccc(C)c3)c3c(c(N)cc4c5ccccc5c(N)cc43)c2-c2cccc(C)c2)c1
InChIInChI=1S/C46H38N2/c1-27-11-7-15-31(21-27)41-42(32-16-8-12-28(2)22-32)44(34-18-10-14-30(4)24-34)46-40(48)25-37-35-19-5-6-20-36(35)39(47)26-38(37)45(46)43(41)33-17-9-13-29(3)23-33/h5-26H,47-48H2,1-4H3
InChIKeySBXXSKXELNRLME-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 1,2,3,4-tetrakis(3-methylphenyl)chrysene-6,12-diamine?
The IUPAC name of 1,2,3,4-tetrakis(3-methylphenyl)chrysene-6,12-diamine (CID 177255915) is 1,2,3,4-tetrakis(3-methylphenyl)chrysene-6,12-diamine.
What is the SMILES notation for 1,2,3,4-tetrakis(3-methylphenyl)chrysene-6,12-diamine?
The canonical SMILES for 1,2,3,4-tetrakis(3-methylphenyl)chrysene-6,12-diamine is Cc1cccc(-c2c(-c3cccc(C)c3)c(-c3cccc(C)c3)c3c(c(N)cc4c5ccccc5c(N)cc43)c2-c2cccc(C)c2)c1.
What is the InChIKey of 1,2,3,4-tetrakis(3-methylphenyl)chrysene-6,12-diamine?
The InChIKey is SBXXSKXELNRLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N2/c1-27-11-7-15-31(21-27)41-42(32-16-8-12-28(2)22-32)44(34-18-10-14-30(4)24-34)46-40(48)25-37-35-19-5-6-20-36(35)39(47)26-38(37)45(46)43(41)33-17-9-13-29(3)23-33/h5-26H,47-48H2,1-4H3.
What are the key properties of 1,2,3,4-tetrakis(3-methylphenyl)chrysene-6,12-diamine?
1,2,3,4-tetrakis(3-methylphenyl)chrysene-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 1,2,3,4-tetrakis(3-methylphenyl)chrysene-6,12-diamine is sourced from PubChem (CID 177255915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).