10-N-(3,4-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)-2,6-di(propan-2-yl)anthracene-9,10-diamine

C49H50N2 — CID 59399047

IUPAC10-N-(3,4-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)-2,6-di(propan-2-yl)anthracene-9,10-diamine
SMILESCc1cccc(N(c2cccc(C)c2)c2c3ccc(C(C)C)cc3c(N(c3cccc(C)c3)c3ccc(C)c(C)c3)c3ccc(C(C)C)cc23)c1
InChIInChI=1S/C49H50N2/c1-31(2)38-21-24-45-46(29-38)48(50(40-16-10-13-33(5)25-40)41-17-11-14-34(6)26-41)44-23-20-39(32(3)4)30-47(44)49(45)51(42-18-12-15-35(7)27-42)43-22-19-36(8)37(9)28-43/h10-32H,1-9H3
InChIKeyXXKNBBSKAWNZRD-UHFFFAOYSA-N
MW666.95 g/mol
LogP14.72
Rot. Bonds8

About 10-N-(3,4-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)-2,6-di(propan-2-yl)anthracene-9,10-diamine

10-N-(3,4-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)-2,6-di(propan-2-yl)anthracene-9,10-diamine (PubChem CID 59399047) has the molecular formula C49H50N2 and a molecular weight of 666.95 g/mol. Its IUPAC name is 10-N-(3,4-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)-2,6-di(propan-2-yl)anthracene-9,10-diamine.

Molecular Properties

Compound Name10-N-(3,4-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)-2,6-di(propan-2-yl)anthracene-9,10-diamine
PubChem CID59399047
Molecular FormulaC49H50N2
Molecular Weight666.95 g/mol
Exact Mass666.40
IUPAC Name10-N-(3,4-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)-2,6-di(propan-2-yl)anthracene-9,10-diamine
SMILESCc1cccc(N(c2cccc(C)c2)c2c3ccc(C(C)C)cc3c(N(c3cccc(C)c3)c3ccc(C)c(C)c3)c3ccc(C(C)C)cc23)c1
InChIInChI=1S/C49H50N2/c1-31(2)38-21-24-45-46(29-38)48(50(40-16-10-13-33(5)25-40)41-17-11-14-34(6)26-41)44-23-20-39(32(3)4)30-47(44)49(45)51(42-18-12-15-35(7)27-42)43-22-19-36(8)37(9)28-43/h10-32H,1-9H3
InChIKeyXXKNBBSKAWNZRD-UHFFFAOYSA-N
XLogP14.72
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.95
LogP ≤ 514.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9-N,9-N,10-N,10-N-tetrakis(3,4-dimethylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(3-methylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)anthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetraphenylanthracene-9,10-diamine
CID 158542948
2,6-ditert-butyl-9-N,10-N-bis(3,4-dimethylphenyl)-9-N,10-N-bis(3-methylphenyl)anthracene-9,10-diamine;2,6-ditert-butyl-9-N,10-N-bis(4-hexylphenyl)-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine;2,6-ditert-butyl-9-N,9-N,10-N,10-N-tetranaphthalen-2-ylanthracene-9,10-diamine;9-N,9-N,10-N,10-N-tetrakis(3-methylphenyl)-2,6-di(propan-2-yl)anthracene-9,10-diamine
CID 159808726
12-N,12-N-bis(3,4-dimethylphenyl)-2,3-dimethyl-6-N,6-N-bis(3,4,5-trimethylphenyl)chrysene-6,12-diamine;6-N,12-N-bis(3,4-dimethylphenyl)-2-methyl-6-N,12-N-bis(3,4,5-trimethylphenyl)chrysene-6,12-diamine;6-N,12-N-bis(3,4-dimethylphenyl)-2-propan-2-yl-6-N,12-N-bis(3,4,5-trimethylphenyl)chrysene-6,12-diamine;6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)-2,3,8,9-tetramethylchrysene-6,12-diamine
CID 159982516
3-methyl-N-[4-[4-(N-(3-methylphenyl)-4-propan-2-ylanilino)phenyl]phenyl]-N-phenylaniline
CID 121295792
9-N,9-N,10-N,10-N-tetrakis(3-methylphenyl)phenanthrene-9,10-diamine
CID 20734448
2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
CID 59372305
3-methyl-N-phenyl-N-[4-[4-(N-(3-propan-2-ylphenyl)anilino)phenyl]phenyl]aniline
CID 166794561
6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)-3,9-di(propan-2-yl)chrysene-6,12-diamine
CID 59793019
9-N,10-N-bis(4-methylphenyl)-9-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
CID 59133310
2-tert-butyl-6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;2-tert-butyl-6-N,12-N-diphenyl-6-N,12-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)chrysene-6,12-diamine;2-methyl-6-N,12-N-bis(3-methylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)-2,8-di(propan-2-yl)chrysene-6,12-diamine
CID 158150656
9-N,9-N,10-N,10-N-tetrakis(4-methylphenyl)-2-(1-phenylethyl)anthracene-9,10-diamine
CID 59133348
1-N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,4-N,4-N-tris(3-methylphenyl)benzene-1,4-diamine
CID 20734413

Frequently Asked Questions

What is the IUPAC name of 10-N-(3,4-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)-2,6-di(propan-2-yl)anthracene-9,10-diamine?
The IUPAC name of 10-N-(3,4-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)-2,6-di(propan-2-yl)anthracene-9,10-diamine (CID 59399047) is 10-N-(3,4-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)-2,6-di(propan-2-yl)anthracene-9,10-diamine.
What is the SMILES notation for 10-N-(3,4-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)-2,6-di(propan-2-yl)anthracene-9,10-diamine?
The canonical SMILES for 10-N-(3,4-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)-2,6-di(propan-2-yl)anthracene-9,10-diamine is Cc1cccc(N(c2cccc(C)c2)c2c3ccc(C(C)C)cc3c(N(c3cccc(C)c3)c3ccc(C)c(C)c3)c3ccc(C(C)C)cc23)c1.
What is the InChIKey of 10-N-(3,4-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)-2,6-di(propan-2-yl)anthracene-9,10-diamine?
The InChIKey is XXKNBBSKAWNZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H50N2/c1-31(2)38-21-24-45-46(29-38)48(50(40-16-10-13-33(5)25-40)41-17-11-14-34(6)26-41)44-23-20-39(32(3)4)30-47(44)49(45)51(42-18-12-15-35(7)27-42)43-22-19-36(8)37(9)28-43/h10-32H,1-9H3.
What are the key properties of 10-N-(3,4-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)-2,6-di(propan-2-yl)anthracene-9,10-diamine?
10-N-(3,4-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)-2,6-di(propan-2-yl)anthracene-9,10-diamine has a molecular weight of 666.95 g/mol, XLogP of 14.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-N-(3,4-dimethylphenyl)-9-N,9-N,10-N-tris(3-methylphenyl)-2,6-di(propan-2-yl)anthracene-9,10-diamine is sourced from PubChem (CID 59399047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).