9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine

C46H42Br2N2 — CID 59180638

IUPAC9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(Br)cc2)c2c3ccccc3c(N(c3ccc(Br)cc3)c3ccc(C(C)(C)C)cc3)c3ccccc23)cc1
InChIInChI=1S/C46H42Br2N2/c1-45(2,3)31-15-23-35(24-16-31)49(37-27-19-33(47)20-28-37)43-39-11-7-9-13-41(39)44(42-14-10-8-12-40(42)43)50(38-29-21-34(48)22-30-38)36-25-17-32(18-26-36)46(4,5)6/h7-30H,1-6H3
InChIKeyLYCNJFHXKSEPKD-UHFFFAOYSA-N
MW782.66 g/mol
LogP15.05
Rot. Bonds6

About 9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine

9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine (PubChem CID 59180638) has the molecular formula C46H42Br2N2 and a molecular weight of 782.66 g/mol. Its IUPAC name is 9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine.

Molecular Properties

Compound Name9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
PubChem CID59180638
Molecular FormulaC46H42Br2N2
Molecular Weight782.66 g/mol
Exact Mass780.17
IUPAC Name9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine
SMILESCC(C)(C)c1ccc(N(c2ccc(Br)cc2)c2c3ccccc3c(N(c3ccc(Br)cc3)c3ccc(C(C)(C)C)cc3)c3ccccc23)cc1
InChIInChI=1S/C46H42Br2N2/c1-45(2,3)31-15-23-35(24-16-31)49(37-27-19-33(47)20-28-37)43-39-11-7-9-13-41(39)44(42-14-10-8-12-40(42)43)50(38-29-21-34(48)22-30-38)36-25-17-32(18-26-36)46(4,5)6/h7-30H,1-6H3
InChIKeyLYCNJFHXKSEPKD-UHFFFAOYSA-N
XLogP15.05
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.66
LogP ≤ 515.05
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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Frequently Asked Questions

What is the IUPAC name of 9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine?
The IUPAC name of 9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine (CID 59180638) is 9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine.
What is the SMILES notation for 9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine?
The canonical SMILES for 9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine is CC(C)(C)c1ccc(N(c2ccc(Br)cc2)c2c3ccccc3c(N(c3ccc(Br)cc3)c3ccc(C(C)(C)C)cc3)c3ccccc23)cc1.
What is the InChIKey of 9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine?
The InChIKey is LYCNJFHXKSEPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42Br2N2/c1-45(2,3)31-15-23-35(24-16-31)49(37-27-19-33(47)20-28-37)43-39-11-7-9-13-41(39)44(42-14-10-8-12-40(42)43)50(38-29-21-34(48)22-30-38)36-25-17-32(18-26-36)46(4,5)6/h7-30H,1-6H3.
What are the key properties of 9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine?
9-N,10-N-bis(4-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine has a molecular weight of 782.66 g/mol, XLogP of 15.05, 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-bromophenyl)-9-N,10-N-bis(4-tert-butylphenyl)anthracene-9,10-diamine is sourced from PubChem (CID 59180638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).