2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diimine

C34H48N2 — CID 5242338

IUPAC2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diimine
SMILESCC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2c(C(C)C)cccc2C(C)C)/C2(C)CCC/1C2(C)C
InChIInChI=1S/C34H48N2/c1-20(2)24-14-12-15-25(21(3)4)29(24)35-31-28-18-19-34(11,33(28,9)10)32(31)36-30-26(22(5)6)16-13-17-27(30)23(7)8/h12-17,20-23,28H,18-19H2,1-11H3/b35-31+,36-32-
InChIKeyWBHVPCCBUBEJPL-AZTXCQTASA-N
MW484.77 g/mol
LogP10.48
Rot. Bonds6

About 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diimine

2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diimine (PubChem CID 5242338) has the molecular formula C34H48N2 and a molecular weight of 484.77 g/mol. Its IUPAC name is 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diimine.

Molecular Properties

Compound Name2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diimine
PubChem CID5242338
Molecular FormulaC34H48N2
Molecular Weight484.77 g/mol
Exact Mass484.38
IUPAC Name2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diimine
SMILESCC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2c(C(C)C)cccc2C(C)C)/C2(C)CCC/1C2(C)C
InChIInChI=1S/C34H48N2/c1-20(2)24-14-12-15-25(21(3)4)29(24)35-31-28-18-19-34(11,33(28,9)10)32(31)36-30-26(22(5)6)16-13-17-27(30)23(7)8/h12-17,20-23,28H,18-19H2,1-11H3/b35-31+,36-32-
InChIKeyWBHVPCCBUBEJPL-AZTXCQTASA-N
XLogP10.48
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.77
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diimine?
The IUPAC name of 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diimine (CID 5242338) is 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diimine.
What is the SMILES notation for 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diimine?
The canonical SMILES for 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diimine is CC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2c(C(C)C)cccc2C(C)C)/C2(C)CCC/1C2(C)C.
What is the InChIKey of 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diimine?
The InChIKey is WBHVPCCBUBEJPL-AZTXCQTASA-N. The full InChI is InChI=1S/C34H48N2/c1-20(2)24-14-12-15-25(21(3)4)29(24)35-31-28-18-19-34(11,33(28,9)10)32(31)36-30-26(22(5)6)16-13-17-27(30)23(7)8/h12-17,20-23,28H,18-19H2,1-11H3/b35-31+,36-32-.
What are the key properties of 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diimine?
2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diimine has a molecular weight of 484.77 g/mol, XLogP of 10.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diimine is sourced from PubChem (CID 5242338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).