1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diamine

C36H42N2 — CID 6396925

IUPAC1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diamine
SMILESCC(C)c1cccc(C(C)C)c1NC1=C(Nc2c(C(C)C)cccc2C(C)C)c2cccc3cccc1c23
InChIInChI=1S/C36H42N2/c1-21(2)26-15-11-16-27(22(3)4)33(26)37-35-30-19-9-13-25-14-10-20-31(32(25)30)36(35)38-34-28(23(5)6)17-12-18-29(34)24(7)8/h9-24,37-38H,1-8H3
InChIKeyRPORGOUVDXWGKY-UHFFFAOYSA-N
MW502.75 g/mol
LogP10.70
Rot. Bonds8

About 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diamine

1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diamine (PubChem CID 6396925) has the molecular formula C36H42N2 and a molecular weight of 502.75 g/mol. Its IUPAC name is 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diamine.

Molecular Properties

Compound Name1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diamine
PubChem CID6396925
Molecular FormulaC36H42N2
Molecular Weight502.75 g/mol
Exact Mass502.33
IUPAC Name1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diamine
SMILESCC(C)c1cccc(C(C)C)c1NC1=C(Nc2c(C(C)C)cccc2C(C)C)c2cccc3cccc1c23
InChIInChI=1S/C36H42N2/c1-21(2)26-15-11-16-27(22(3)4)33(26)37-35-30-19-9-13-25-14-10-20-31(32(25)30)36(35)38-34-28(23(5)6)17-12-18-29(34)24(7)8/h9-24,37-38H,1-8H3
InChIKeyRPORGOUVDXWGKY-UHFFFAOYSA-N
XLogP10.70
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.75
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diamine?
The IUPAC name of 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diamine (CID 6396925) is 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diamine.
What is the SMILES notation for 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diamine?
The canonical SMILES for 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diamine is CC(C)c1cccc(C(C)C)c1NC1=C(Nc2c(C(C)C)cccc2C(C)C)c2cccc3cccc1c23.
What is the InChIKey of 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diamine?
The InChIKey is RPORGOUVDXWGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42N2/c1-21(2)26-15-11-16-27(22(3)4)33(26)37-35-30-19-9-13-25-14-10-20-31(32(25)30)36(35)38-34-28(23(5)6)17-12-18-29(34)24(7)8/h9-24,37-38H,1-8H3.
What are the key properties of 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diamine?
1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diamine has a molecular weight of 502.75 g/mol, XLogP of 10.70, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diamine is sourced from PubChem (CID 6396925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).