9,10-ditert-butyl-2-N,6-N-bis(3,5-dimethylphenyl)-2-N,6-N-diphenylanthracene-2,6-diamine

C50H52N2 — CID 88869129

IUPAC9,10-ditert-butyl-2-N,6-N-bis(3,5-dimethylphenyl)-2-N,6-N-diphenylanthracene-2,6-diamine
SMILESCc1cc(C)cc(N(c2ccccc2)c2ccc3c(C(C)(C)C)c4cc(N(c5ccccc5)c5cc(C)cc(C)c5)ccc4c(C(C)(C)C)c3c2)c1
InChIInChI=1S/C50H52N2/c1-33-25-34(2)28-41(27-33)51(37-17-13-11-14-18-37)39-21-23-43-45(31-39)47(49(5,6)7)44-24-22-40(32-46(44)48(43)50(8,9)10)52(38-19-15-12-16-20-38)42-29-35(3)26-36(4)30-42/h11-32H,1-10H3
InChIKeyFNQBDYHTEVPYQB-UHFFFAOYSA-N
MW680.98 g/mol
LogP14.76
Rot. Bonds6

About 9,10-ditert-butyl-2-N,6-N-bis(3,5-dimethylphenyl)-2-N,6-N-diphenylanthracene-2,6-diamine

9,10-ditert-butyl-2-N,6-N-bis(3,5-dimethylphenyl)-2-N,6-N-diphenylanthracene-2,6-diamine (PubChem CID 88869129) has the molecular formula C50H52N2 and a molecular weight of 680.98 g/mol. Its IUPAC name is 9,10-ditert-butyl-2-N,6-N-bis(3,5-dimethylphenyl)-2-N,6-N-diphenylanthracene-2,6-diamine.

Molecular Properties

Compound Name9,10-ditert-butyl-2-N,6-N-bis(3,5-dimethylphenyl)-2-N,6-N-diphenylanthracene-2,6-diamine
PubChem CID88869129
Molecular FormulaC50H52N2
Molecular Weight680.98 g/mol
Exact Mass680.41
IUPAC Name9,10-ditert-butyl-2-N,6-N-bis(3,5-dimethylphenyl)-2-N,6-N-diphenylanthracene-2,6-diamine
SMILESCc1cc(C)cc(N(c2ccccc2)c2ccc3c(C(C)(C)C)c4cc(N(c5ccccc5)c5cc(C)cc(C)c5)ccc4c(C(C)(C)C)c3c2)c1
InChIInChI=1S/C50H52N2/c1-33-25-34(2)28-41(27-33)51(37-17-13-11-14-18-37)39-21-23-43-45(31-39)47(49(5,6)7)44-24-22-40(32-46(44)48(43)50(8,9)10)52(38-19-15-12-16-20-38)42-29-35(3)26-36(4)30-42/h11-32H,1-10H3
InChIKeyFNQBDYHTEVPYQB-UHFFFAOYSA-N
XLogP14.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.98
LogP ≤ 514.76
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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Frequently Asked Questions

What is the IUPAC name of 9,10-ditert-butyl-2-N,6-N-bis(3,5-dimethylphenyl)-2-N,6-N-diphenylanthracene-2,6-diamine?
The IUPAC name of 9,10-ditert-butyl-2-N,6-N-bis(3,5-dimethylphenyl)-2-N,6-N-diphenylanthracene-2,6-diamine (CID 88869129) is 9,10-ditert-butyl-2-N,6-N-bis(3,5-dimethylphenyl)-2-N,6-N-diphenylanthracene-2,6-diamine.
What is the SMILES notation for 9,10-ditert-butyl-2-N,6-N-bis(3,5-dimethylphenyl)-2-N,6-N-diphenylanthracene-2,6-diamine?
The canonical SMILES for 9,10-ditert-butyl-2-N,6-N-bis(3,5-dimethylphenyl)-2-N,6-N-diphenylanthracene-2,6-diamine is Cc1cc(C)cc(N(c2ccccc2)c2ccc3c(C(C)(C)C)c4cc(N(c5ccccc5)c5cc(C)cc(C)c5)ccc4c(C(C)(C)C)c3c2)c1.
What is the InChIKey of 9,10-ditert-butyl-2-N,6-N-bis(3,5-dimethylphenyl)-2-N,6-N-diphenylanthracene-2,6-diamine?
The InChIKey is FNQBDYHTEVPYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N2/c1-33-25-34(2)28-41(27-33)51(37-17-13-11-14-18-37)39-21-23-43-45(31-39)47(49(5,6)7)44-24-22-40(32-46(44)48(43)50(8,9)10)52(38-19-15-12-16-20-38)42-29-35(3)26-36(4)30-42/h11-32H,1-10H3.
What are the key properties of 9,10-ditert-butyl-2-N,6-N-bis(3,5-dimethylphenyl)-2-N,6-N-diphenylanthracene-2,6-diamine?
9,10-ditert-butyl-2-N,6-N-bis(3,5-dimethylphenyl)-2-N,6-N-diphenylanthracene-2,6-diamine has a molecular weight of 680.98 g/mol, XLogP of 14.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-ditert-butyl-2-N,6-N-bis(3,5-dimethylphenyl)-2-N,6-N-diphenylanthracene-2,6-diamine is sourced from PubChem (CID 88869129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).