1-N,2-N-bis(2,6-dimethylphenyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-diimine

C28H34N2 — CID 134838632

IUPAC1-N,2-N-bis(2,6-dimethylphenyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-diimine
SMILESCc1cccc(C)c1/N=C1C(=N/c2c(C)cccc2C)/C2CCCC3CCCC/1C32
InChIInChI=1S/C28H34N2/c1-17-9-5-10-18(2)25(17)29-27-22-15-7-13-21-14-8-16-23(24(21)22)28(27)30-26-19(3)11-6-12-20(26)4/h5-6,9-12,21-24H,7-8,13-16H2,1-4H3/b29-27+,30-28+
InChIKeyWLVXXJKWANFAJS-QAVVBOBSSA-N
MW398.59 g/mol
LogP7.61
Rot. Bonds2

About 1-N,2-N-bis(2,6-dimethylphenyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-diimine

1-N,2-N-bis(2,6-dimethylphenyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-diimine (PubChem CID 134838632) has the molecular formula C28H34N2 and a molecular weight of 398.59 g/mol. Its IUPAC name is 1-N,2-N-bis(2,6-dimethylphenyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis(2,6-dimethylphenyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-diimine
PubChem CID134838632
Molecular FormulaC28H34N2
Molecular Weight398.59 g/mol
Exact Mass398.27
IUPAC Name1-N,2-N-bis(2,6-dimethylphenyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-diimine
SMILESCc1cccc(C)c1/N=C1C(=N/c2c(C)cccc2C)/C2CCCC3CCCC/1C32
InChIInChI=1S/C28H34N2/c1-17-9-5-10-18(2)25(17)29-27-22-15-7-13-21-14-8-16-23(24(21)22)28(27)30-26-19(3)11-6-12-20(26)4/h5-6,9-12,21-24H,7-8,13-16H2,1-4H3/b29-27+,30-28+
InChIKeyWLVXXJKWANFAJS-QAVVBOBSSA-N
XLogP7.61
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 57.61
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 1-N,2-N-bis(2,6-dimethylphenyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-diimine?
The IUPAC name of 1-N,2-N-bis(2,6-dimethylphenyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-diimine (CID 134838632) is 1-N,2-N-bis(2,6-dimethylphenyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis(2,6-dimethylphenyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis(2,6-dimethylphenyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-diimine is Cc1cccc(C)c1/N=C1C(=N/c2c(C)cccc2C)/C2CCCC3CCCC/1C32.
What is the InChIKey of 1-N,2-N-bis(2,6-dimethylphenyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-diimine?
The InChIKey is WLVXXJKWANFAJS-QAVVBOBSSA-N. The full InChI is InChI=1S/C28H34N2/c1-17-9-5-10-18(2)25(17)29-27-22-15-7-13-21-14-8-16-23(24(21)22)28(27)30-26-19(3)11-6-12-20(26)4/h5-6,9-12,21-24H,7-8,13-16H2,1-4H3/b29-27+,30-28+.
What are the key properties of 1-N,2-N-bis(2,6-dimethylphenyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-diimine?
1-N,2-N-bis(2,6-dimethylphenyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-diimine has a molecular weight of 398.59 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-N-bis(2,6-dimethylphenyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-diimine is sourced from PubChem (CID 134838632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).