9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine

C56H40N2 — CID 58612532

IUPAC9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
SMILESCc1ccc(N(c2c3ccccc3cc3ccccc23)c2c3ccccc3c(N(c3ccc(C)cc3)c3c4ccccc4cc4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C56H40N2/c1-37-27-31-43(32-28-37)57(53-45-19-7-3-15-39(45)35-40-16-4-8-20-46(40)53)55-49-23-11-13-25-51(49)56(52-26-14-12-24-50(52)55)58(44-33-29-38(2)30-34-44)54-47-21-9-5-17-41(47)36-42-18-6-10-22-48(42)54/h3-36H,1-2H3
InChIKeyPWDXFJQGDVDTOQ-UHFFFAOYSA-N
MW740.95 g/mol
LogP16.16
Rot. Bonds6

About 9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine

9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine (PubChem CID 58612532) has the molecular formula C56H40N2 and a molecular weight of 740.95 g/mol. Its IUPAC name is 9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine.

Molecular Properties

Compound Name9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
PubChem CID58612532
Molecular FormulaC56H40N2
Molecular Weight740.95 g/mol
Exact Mass740.32
IUPAC Name9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
SMILESCc1ccc(N(c2c3ccccc3cc3ccccc23)c2c3ccccc3c(N(c3ccc(C)cc3)c3c4ccccc4cc4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C56H40N2/c1-37-27-31-43(32-28-37)57(53-45-19-7-3-15-39(45)35-40-16-4-8-20-46(40)53)55-49-23-11-13-25-51(49)56(52-26-14-12-24-50(52)55)58(44-33-29-38(2)30-34-44)54-47-21-9-5-17-41(47)36-42-18-6-10-22-48(42)54/h3-36H,1-2H3
InChIKeyPWDXFJQGDVDTOQ-UHFFFAOYSA-N
XLogP16.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.95
LogP ≤ 516.16
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

5-N,5-N,11-N,11-N-tetrakis(4-methylphenyl)tetracene-5,11-diamine
CID 20730668
5-N,5-N,11-N-tris(4-methylphenyl)-11-N-phenyltetracene-5,11-diamine
CID 59987799
9-N,10-N-di(anthracen-9-yl)-2,3,6-trimethyl-9-N,10-N-diphenylanthracene-9,10-diamine
CID 59372255
9-N,10-N-bis(4-tert-butyl-2,6-dimethylphenyl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
CID 58371061
1-N,1-N,5-N,5-N-tetrakis(4-methylphenyl)tetracene-1,5-diamine
CID 135260504
N-(3-methylphenyl)-N-phenylanthracen-9-amine
CID 22976643
N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine
CID 20733629
2-methyl-4-(3-methylnaphthalen-1-yl)-N,N-bis(4-methylphenyl)naphthalen-1-amine
CID 142508138
1-N,4-N-bis(4-methylphenyl)-1-N,4-N-di(phenanthren-9-yl)benzene-1,4-diamine
CID 58612530
9-N-anthracen-9-yl-2,3,6-trimethyl-10-N-naphthalen-1-yl-9-N,10-N-diphenylanthracene-9,10-diamine
CID 59372294
10-[3-methyl-5-[10-(4-methyl-N-(4-methylphenyl)anilino)anthracen-9-yl]phenyl]-N,N-bis(4-methylphenyl)anthracen-9-amine
CID 158552329
N,N-bis(4-methylphenyl)anthracen-1-amine;N,N-bis(4-methylphenyl)naphthalen-1-amine
CID 91237868

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine?
The IUPAC name of 9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine (CID 58612532) is 9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine.
What is the SMILES notation for 9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine?
The canonical SMILES for 9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine is Cc1ccc(N(c2c3ccccc3cc3ccccc23)c2c3ccccc3c(N(c3ccc(C)cc3)c3c4ccccc4cc4ccccc34)c3ccccc23)cc1.
What is the InChIKey of 9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine?
The InChIKey is PWDXFJQGDVDTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N2/c1-37-27-31-43(32-28-37)57(53-45-19-7-3-15-39(45)35-40-16-4-8-20-46(40)53)55-49-23-11-13-25-51(49)56(52-26-14-12-24-50(52)55)58(44-33-29-38(2)30-34-44)54-47-21-9-5-17-41(47)36-42-18-6-10-22-48(42)54/h3-36H,1-2H3.
What are the key properties of 9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine?
9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine has a molecular weight of 740.95 g/mol, XLogP of 16.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-N,10-N-di(anthracen-9-yl)-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine is sourced from PubChem (CID 58612532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).