1-N,2-N-di(anthracen-1-yl)-1-N,2-N-diphenyl-3-(4-phenylphenyl)benzene-1,2-diamine

C58H40N2 — CID 18680487

IUPAC1-N,2-N-di(anthracen-1-yl)-1-N,2-N-diphenyl-3-(4-phenylphenyl)benzene-1,2-diamine
SMILESc1ccc(-c2ccc(-c3cccc(N(c4ccccc4)c4cccc5cc6ccccc6cc45)c3N(c3ccccc3)c3cccc4cc5ccccc5cc34)cc2)cc1
InChIInChI=1S/C58H40N2/c1-4-17-41(18-5-1)42-33-35-43(36-34-42)52-29-16-32-57(59(50-25-6-2-7-26-50)55-30-14-23-48-37-44-19-10-12-21-46(44)39-53(48)55)58(52)60(51-27-8-3-9-28-51)56-31-15-24-49-38-45-20-11-13-22-47(45)40-54(49)56/h1-40H
InChIKeyOKMDRTOXHSMKAI-UHFFFAOYSA-N
MW764.97 g/mol
LogP16.57
Rot. Bonds8

About 1-N,2-N-di(anthracen-1-yl)-1-N,2-N-diphenyl-3-(4-phenylphenyl)benzene-1,2-diamine

1-N,2-N-di(anthracen-1-yl)-1-N,2-N-diphenyl-3-(4-phenylphenyl)benzene-1,2-diamine (PubChem CID 18680487) has the molecular formula C58H40N2 and a molecular weight of 764.97 g/mol. Its IUPAC name is 1-N,2-N-di(anthracen-1-yl)-1-N,2-N-diphenyl-3-(4-phenylphenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-di(anthracen-1-yl)-1-N,2-N-diphenyl-3-(4-phenylphenyl)benzene-1,2-diamine
PubChem CID18680487
Molecular FormulaC58H40N2
Molecular Weight764.97 g/mol
Exact Mass764.32
IUPAC Name1-N,2-N-di(anthracen-1-yl)-1-N,2-N-diphenyl-3-(4-phenylphenyl)benzene-1,2-diamine
SMILESc1ccc(-c2ccc(-c3cccc(N(c4ccccc4)c4cccc5cc6ccccc6cc45)c3N(c3ccccc3)c3cccc4cc5ccccc5cc34)cc2)cc1
InChIInChI=1S/C58H40N2/c1-4-17-41(18-5-1)42-33-35-43(36-34-42)52-29-16-32-57(59(50-25-6-2-7-26-50)55-30-14-23-48-37-44-19-10-12-21-46(44)39-53(48)55)58(52)60(51-27-8-3-9-28-51)56-31-15-24-49-38-45-20-11-13-22-47(45)40-54(49)56/h1-40H
InChIKeyOKMDRTOXHSMKAI-UHFFFAOYSA-N
XLogP16.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.97
LogP ≤ 516.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,5-diphenylphenyl)-N-phenylanthracen-1-amine
CID 22392519
1-N,2-N-dinaphthalen-1-yl-1-N,2-N-diphenyl-3-(3-phenylphenyl)benzene-1,2-diamine
CID 175867125
N-[4-[4-(N-anthracen-9-ylanilino)phenyl]phenyl]-N-phenylanthracen-9-amine;N-[4-[4-[4-(N-anthracen-1-ylanilino)phenyl]phenyl]phenyl]-N-phenylanthracen-1-amine
CID 162182547
N,N-bis(4-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-5-amine
CID 166031744
N-phenyl-N-(2-phenylphenyl)anthracen-9-amine
CID 22630557
N-[4-(7-naphthalen-2-ylnaphthalen-1-yl)phenyl]-N-phenylanthracen-1-amine
CID 176587969
16-phenyl-N,N-bis(4-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-5-amine
CID 166032937
N-[4-[4-(N-anthracen-9-ylanilino)phenyl]phenyl]-N-phenylanthracen-9-amine;1-N,5-N-dinaphthalen-1-yl-1-N,5-N-diphenylnaphthalene-1,5-diamine
CID 159472153
N-[4-(3-phenylphenyl)phenyl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]naphthalen-1-amine
CID 172501728
2-phenanthren-9-yl-N-phenyl-3-(2-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 177274758
N-(3-phenanthren-9-ylphenyl)-2,6-diphenyl-N-(4-phenylphenyl)aniline
CID 177079964
1-N-[4-(6-naphthalen-1-ylnaphthalen-2-yl)phenyl]-1-N-phenyl-4-N,4-N-bis(2-phenylphenyl)benzene-1,4-diamine
CID 176587601

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-di(anthracen-1-yl)-1-N,2-N-diphenyl-3-(4-phenylphenyl)benzene-1,2-diamine?
The IUPAC name of 1-N,2-N-di(anthracen-1-yl)-1-N,2-N-diphenyl-3-(4-phenylphenyl)benzene-1,2-diamine (CID 18680487) is 1-N,2-N-di(anthracen-1-yl)-1-N,2-N-diphenyl-3-(4-phenylphenyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N,2-N-di(anthracen-1-yl)-1-N,2-N-diphenyl-3-(4-phenylphenyl)benzene-1,2-diamine?
The canonical SMILES for 1-N,2-N-di(anthracen-1-yl)-1-N,2-N-diphenyl-3-(4-phenylphenyl)benzene-1,2-diamine is c1ccc(-c2ccc(-c3cccc(N(c4ccccc4)c4cccc5cc6ccccc6cc45)c3N(c3ccccc3)c3cccc4cc5ccccc5cc34)cc2)cc1.
What is the InChIKey of 1-N,2-N-di(anthracen-1-yl)-1-N,2-N-diphenyl-3-(4-phenylphenyl)benzene-1,2-diamine?
The InChIKey is OKMDRTOXHSMKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N2/c1-4-17-41(18-5-1)42-33-35-43(36-34-42)52-29-16-32-57(59(50-25-6-2-7-26-50)55-30-14-23-48-37-44-19-10-12-21-46(44)39-53(48)55)58(52)60(51-27-8-3-9-28-51)56-31-15-24-49-38-45-20-11-13-22-47(45)40-54(49)56/h1-40H.
What are the key properties of 1-N,2-N-di(anthracen-1-yl)-1-N,2-N-diphenyl-3-(4-phenylphenyl)benzene-1,2-diamine?
1-N,2-N-di(anthracen-1-yl)-1-N,2-N-diphenyl-3-(4-phenylphenyl)benzene-1,2-diamine has a molecular weight of 764.97 g/mol, XLogP of 16.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-di(anthracen-1-yl)-1-N,2-N-diphenyl-3-(4-phenylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 18680487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).