10-bromo-2,7-ditert-butyl-N,N-bis(4-methylphenyl)anthracen-9-amine

C36H38BrN — CID 155769460

IUPAC10-bromo-2,7-ditert-butyl-N,N-bis(4-methylphenyl)anthracen-9-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2c3cc(C(C)(C)C)ccc3c(Br)c3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C36H38BrN/c1-23-9-15-27(16-10-23)38(28-17-11-24(2)12-18-28)34-31-21-25(35(3,4)5)13-19-29(31)33(37)30-20-14-26(22-32(30)34)36(6,7)8/h9-22H,1-8H3
InChIKeyIEHWATPPFMPOAM-UHFFFAOYSA-N
MW564.61 g/mol
LogP11.44
Rot. Bonds3

About 10-bromo-2,7-ditert-butyl-N,N-bis(4-methylphenyl)anthracen-9-amine

10-bromo-2,7-ditert-butyl-N,N-bis(4-methylphenyl)anthracen-9-amine (PubChem CID 155769460) has the molecular formula C36H38BrN and a molecular weight of 564.61 g/mol. Its IUPAC name is 10-bromo-2,7-ditert-butyl-N,N-bis(4-methylphenyl)anthracen-9-amine.

Molecular Properties

Compound Name10-bromo-2,7-ditert-butyl-N,N-bis(4-methylphenyl)anthracen-9-amine
PubChem CID155769460
Molecular FormulaC36H38BrN
Molecular Weight564.61 g/mol
Exact Mass563.22
IUPAC Name10-bromo-2,7-ditert-butyl-N,N-bis(4-methylphenyl)anthracen-9-amine
SMILESCc1ccc(N(c2ccc(C)cc2)c2c3cc(C(C)(C)C)ccc3c(Br)c3ccc(C(C)(C)C)cc23)cc1
InChIInChI=1S/C36H38BrN/c1-23-9-15-27(16-10-23)38(28-17-11-24(2)12-18-28)34-31-21-25(35(3,4)5)13-19-29(31)33(37)30-20-14-26(22-32(30)34)36(6,7)8/h9-22H,1-8H3
InChIKeyIEHWATPPFMPOAM-UHFFFAOYSA-N
XLogP11.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-2,7-ditert-butyl-N,N-bis(4-methylphenyl)anthracen-9-amine?
The IUPAC name of 10-bromo-2,7-ditert-butyl-N,N-bis(4-methylphenyl)anthracen-9-amine (CID 155769460) is 10-bromo-2,7-ditert-butyl-N,N-bis(4-methylphenyl)anthracen-9-amine.
What is the SMILES notation for 10-bromo-2,7-ditert-butyl-N,N-bis(4-methylphenyl)anthracen-9-amine?
The canonical SMILES for 10-bromo-2,7-ditert-butyl-N,N-bis(4-methylphenyl)anthracen-9-amine is Cc1ccc(N(c2ccc(C)cc2)c2c3cc(C(C)(C)C)ccc3c(Br)c3ccc(C(C)(C)C)cc23)cc1.
What is the InChIKey of 10-bromo-2,7-ditert-butyl-N,N-bis(4-methylphenyl)anthracen-9-amine?
The InChIKey is IEHWATPPFMPOAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38BrN/c1-23-9-15-27(16-10-23)38(28-17-11-24(2)12-18-28)34-31-21-25(35(3,4)5)13-19-29(31)33(37)30-20-14-26(22-32(30)34)36(6,7)8/h9-22H,1-8H3.
What are the key properties of 10-bromo-2,7-ditert-butyl-N,N-bis(4-methylphenyl)anthracen-9-amine?
10-bromo-2,7-ditert-butyl-N,N-bis(4-methylphenyl)anthracen-9-amine has a molecular weight of 564.61 g/mol, XLogP of 11.44, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-2,7-ditert-butyl-N,N-bis(4-methylphenyl)anthracen-9-amine is sourced from PubChem (CID 155769460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).