2-N,7-N-bis(4-ethylphenyl)-9,10-dimethyl-2-N,7-N-bis(3-methylphenyl)phenanthrene-2,7-diamine

C46H44N2 — CID 20685721

IUPAC2-N,7-N-bis(4-ethylphenyl)-9,10-dimethyl-2-N,7-N-bis(3-methylphenyl)phenanthrene-2,7-diamine
SMILESCCc1ccc(N(c2cccc(C)c2)c2ccc3c(c2)c(C)c(C)c2cc(N(c4ccc(CC)cc4)c4cccc(C)c4)ccc23)cc1
InChIInChI=1S/C46H44N2/c1-7-35-15-19-37(20-16-35)47(39-13-9-11-31(3)27-39)41-23-25-43-44-26-24-42(30-46(44)34(6)33(5)45(43)29-41)48(40-14-10-12-32(4)28-40)38-21-17-36(8-2)18-22-38/h9-30H,7-8H2,1-6H3
InChIKeyXOXQJICPGZUPEX-UHFFFAOYSA-N
MW624.87 g/mol
LogP13.29
Rot. Bonds8

About 2-N,7-N-bis(4-ethylphenyl)-9,10-dimethyl-2-N,7-N-bis(3-methylphenyl)phenanthrene-2,7-diamine

2-N,7-N-bis(4-ethylphenyl)-9,10-dimethyl-2-N,7-N-bis(3-methylphenyl)phenanthrene-2,7-diamine (PubChem CID 20685721) has the molecular formula C46H44N2 and a molecular weight of 624.87 g/mol. Its IUPAC name is 2-N,7-N-bis(4-ethylphenyl)-9,10-dimethyl-2-N,7-N-bis(3-methylphenyl)phenanthrene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis(4-ethylphenyl)-9,10-dimethyl-2-N,7-N-bis(3-methylphenyl)phenanthrene-2,7-diamine
PubChem CID20685721
Molecular FormulaC46H44N2
Molecular Weight624.87 g/mol
Exact Mass624.35
IUPAC Name2-N,7-N-bis(4-ethylphenyl)-9,10-dimethyl-2-N,7-N-bis(3-methylphenyl)phenanthrene-2,7-diamine
SMILESCCc1ccc(N(c2cccc(C)c2)c2ccc3c(c2)c(C)c(C)c2cc(N(c4ccc(CC)cc4)c4cccc(C)c4)ccc23)cc1
InChIInChI=1S/C46H44N2/c1-7-35-15-19-37(20-16-35)47(39-13-9-11-31(3)27-39)41-23-25-43-44-26-24-42(30-46(44)34(6)33(5)45(43)29-41)48(40-14-10-12-32(4)28-40)38-21-17-36(8-2)18-22-38/h9-30H,7-8H2,1-6H3
InChIKeyXOXQJICPGZUPEX-UHFFFAOYSA-N
XLogP13.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 513.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[4-[2-[4-(4-ethyl-N-(3-methylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-(4-ethylphenyl)-3-methylaniline
CID 73195825
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
1-N-[4-(N-(3-ethylphenyl)-3-methylanilino)phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
CID 154529575
3-ethyl-N-(3-ethylphenyl)-N-(4-methylphenyl)aniline
CID 139519281
N-(4-ethylphenyl)-4-methyl-N-phenylaniline
CID 58800452
2-[4-(N-(3-methylphenyl)anilino)phenyl]ethanol
CID 70214853
N-(3-methylphenyl)-N-phenanthren-3-ylphenanthren-2-amine
CID 140898025
ethane;3-methyl-N,N-diphenylaniline
CID 145208007
2-N,7-N-bis(4-tert-butylphenyl)-9,10-dimethyl-2-N-(4-methylphenyl)-7-N-phenylphenanthrene-2,7-diamine
CID 144657375
3-methyl-N-[4-[4-[N-(3-methylphenyl)-4-[4-[N-(3-methylphenyl)-4-[4-(N-(3-methylphenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]phenyl]-N-phenylaniline
CID 100923468
1-N,1-N,4-N,4-N-tetrakis(4-ethylphenyl)benzene-1,4-diamine
CID 58862530
3-methyl-N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]-N-[4-[4-(N-[4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]phenyl]anilino)phenyl]phenyl]aniline
CID 58711214

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis(4-ethylphenyl)-9,10-dimethyl-2-N,7-N-bis(3-methylphenyl)phenanthrene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis(4-ethylphenyl)-9,10-dimethyl-2-N,7-N-bis(3-methylphenyl)phenanthrene-2,7-diamine (CID 20685721) is 2-N,7-N-bis(4-ethylphenyl)-9,10-dimethyl-2-N,7-N-bis(3-methylphenyl)phenanthrene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis(4-ethylphenyl)-9,10-dimethyl-2-N,7-N-bis(3-methylphenyl)phenanthrene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis(4-ethylphenyl)-9,10-dimethyl-2-N,7-N-bis(3-methylphenyl)phenanthrene-2,7-diamine is CCc1ccc(N(c2cccc(C)c2)c2ccc3c(c2)c(C)c(C)c2cc(N(c4ccc(CC)cc4)c4cccc(C)c4)ccc23)cc1.
What is the InChIKey of 2-N,7-N-bis(4-ethylphenyl)-9,10-dimethyl-2-N,7-N-bis(3-methylphenyl)phenanthrene-2,7-diamine?
The InChIKey is XOXQJICPGZUPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2/c1-7-35-15-19-37(20-16-35)47(39-13-9-11-31(3)27-39)41-23-25-43-44-26-24-42(30-46(44)34(6)33(5)45(43)29-41)48(40-14-10-12-32(4)28-40)38-21-17-36(8-2)18-22-38/h9-30H,7-8H2,1-6H3.
What are the key properties of 2-N,7-N-bis(4-ethylphenyl)-9,10-dimethyl-2-N,7-N-bis(3-methylphenyl)phenanthrene-2,7-diamine?
2-N,7-N-bis(4-ethylphenyl)-9,10-dimethyl-2-N,7-N-bis(3-methylphenyl)phenanthrene-2,7-diamine has a molecular weight of 624.87 g/mol, XLogP of 13.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis(4-ethylphenyl)-9,10-dimethyl-2-N,7-N-bis(3-methylphenyl)phenanthrene-2,7-diamine is sourced from PubChem (CID 20685721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).