9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine

C54H48N2 — CID 59133433

IUPAC9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc3ccccc3c2)c2c3ccccc3c(N(c3ccc(C(C)(C)C)cc3)c3ccc4ccccc4c3)c3ccccc23)cc1
InChIInChI=1S/C54H48N2/c1-53(2,3)41-25-31-43(32-26-41)55(45-29-23-37-15-7-9-17-39(37)35-45)51-47-19-11-13-21-49(47)52(50-22-14-12-20-48(50)51)56(44-33-27-42(28-34-44)54(4,5)6)46-30-24-38-16-8-10-18-40(38)36-46/h7-36H,1-6H3
InChIKeyBJNOZNBDGPZEKT-UHFFFAOYSA-N
MW724.99 g/mol
LogP15.83
Rot. Bonds6

About 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine

9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine (PubChem CID 59133433) has the molecular formula C54H48N2 and a molecular weight of 724.99 g/mol. Its IUPAC name is 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine.

Molecular Properties

Compound Name9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine
PubChem CID59133433
Molecular FormulaC54H48N2
Molecular Weight724.99 g/mol
Exact Mass724.38
IUPAC Name9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc3ccccc3c2)c2c3ccccc3c(N(c3ccc(C(C)(C)C)cc3)c3ccc4ccccc4c3)c3ccccc23)cc1
InChIInChI=1S/C54H48N2/c1-53(2,3)41-25-31-43(32-26-41)55(45-29-23-37-15-7-9-17-39(37)35-45)51-47-19-11-13-21-49(47)52(50-22-14-12-20-48(50)51)56(44-33-27-42(28-34-44)54(4,5)6)46-30-24-38-16-8-10-18-40(38)36-46/h7-36H,1-6H3
InChIKeyBJNOZNBDGPZEKT-UHFFFAOYSA-N
XLogP15.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.99
LogP ≤ 515.83
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

10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine
CID 126627134
9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
CID 59180638
10-N-naphthalen-2-yl-10-N-phenylanthracene-9,10-diamine
CID 91020941
10-methyl-N-naphthalen-2-yl-N-(4-phenylphenyl)anthracen-9-amine
CID 143494684
10-bis[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]boranyl-N,N-bis(4-tert-butylphenyl)anthracen-9-amine
CID 102104586
9-N,10-N-bis(4-tert-butylphenyl)-2-methyl-9-N,10-N-bis(4-methylphenyl)anthracene-9,10-diamine
CID 58371111
N-[4-[(E)-2-[4-(4-tert-butyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 89067707
N-[4-[2-[4-(4-tert-butyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 91122329
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
5-N,18-N-bis(4-tert-butylphenyl)-5-N,18-N-dinaphthalen-2-yl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 121260212
4-N,4-N-dinaphthalen-2-yl-1-N,1-N-bis(4-phenylphenyl)benzene-1,4-diamine;9-N,9-N-diphenyl-10-N,10-N-bis(4-propan-2-ylphenyl)anthracene-9,10-diamine
CID 159721298
1-N-(4-tert-butylphenyl)-1-N,6-N-dinaphthalen-2-yl-6-N-(4-prop-1-en-2-ylphenyl)pyrene-1,6-diamine
CID 89060244

Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine?
The IUPAC name of 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine (CID 59133433) is 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine.
What is the SMILES notation for 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine?
The canonical SMILES for 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine is CC(C)(C)c1ccc(N(c2ccc3ccccc3c2)c2c3ccccc3c(N(c3ccc(C(C)(C)C)cc3)c3ccc4ccccc4c3)c3ccccc23)cc1.
What is the InChIKey of 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine?
The InChIKey is BJNOZNBDGPZEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N2/c1-53(2,3)41-25-31-43(32-26-41)55(45-29-23-37-15-7-9-17-39(37)35-45)51-47-19-11-13-21-49(47)52(50-22-14-12-20-48(50)51)56(44-33-27-42(28-34-44)54(4,5)6)46-30-24-38-16-8-10-18-40(38)36-46/h7-36H,1-6H3.
What are the key properties of 9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine?
9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine has a molecular weight of 724.99 g/mol, XLogP of 15.83, 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-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine is sourced from PubChem (CID 59133433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).