1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3,3a-dihydroacenaphthylene-1,2-diimine

C36H42N2 — CID 91376559

IUPAC1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3,3a-dihydroacenaphthylene-1,2-diimine
SMILESCC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2c(C(C)C)cccc2C(C)C)/C2CC=Cc3cccc/1c32
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/h9-19,21-24,31H,20H2,1-8H3/b37-35+,38-36+
InChIKeyPEHRVTWQHSITKT-ATXIYDNESA-N
MW502.75 g/mol
LogP10.59
Rot. Bonds6

About 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3,3a-dihydroacenaphthylene-1,2-diimine

1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3,3a-dihydroacenaphthylene-1,2-diimine (PubChem CID 91376559) 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]-3,3a-dihydroacenaphthylene-1,2-diimine.

Molecular Properties

Compound Name1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3,3a-dihydroacenaphthylene-1,2-diimine
PubChem CID91376559
Molecular FormulaC36H42N2
Molecular Weight502.75 g/mol
Exact Mass502.33
IUPAC Name1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3,3a-dihydroacenaphthylene-1,2-diimine
SMILESCC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2c(C(C)C)cccc2C(C)C)/C2CC=Cc3cccc/1c32
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/h9-19,21-24,31H,20H2,1-8H3/b37-35+,38-36+
InChIKeyPEHRVTWQHSITKT-ATXIYDNESA-N
XLogP10.59
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.75
LogP ≤ 510.59
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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Related Compounds

9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane
CID 139157818
N-[2,6-di(propan-2-yl)phenyl]-1,2,3,4-tetrahydrofluoren-9-imine
CID 46867979
octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(26),2,4,6(30),7,9,11(27),12,14(28),15,17,19(29),20,24-tetradecaene
CID 143667795
(3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine
CID 7173658
pentacyclo[9.7.2.12,6.015,19.010,21]henicosa-1(18),4,6(21),7,9,11,13,15(19),16-nonaene
CID 143667787
N-[2,6-di(propan-2-yl)phenyl]pyrrolo[1,2-a]indol-4-imine
CID 46867838
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
1-N-(4-chlorophenyl)-2-N-[2,6-di(propan-2-yl)phenyl]acenaphthylene-1,2-diimine
CID 90084908
N-[2,6-di(propan-2-yl)phenyl]bicyclo[2.2.1]heptan-2-imine
CID 121355279
(9R)-8-methyl-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,11,13(17),14-heptaene
CID 71158878
4-[[2-[2,6-di(propan-2-yl)phenyl]iminoacenaphthylen-1-ylidene]amino]-N,N-dimethylaniline
CID 90084884
[2,6-di(propan-2-yl)phenyl]iminotantalum
CID 10864957

Frequently Asked Questions

What is the IUPAC name of 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3,3a-dihydroacenaphthylene-1,2-diimine?
The IUPAC name of 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3,3a-dihydroacenaphthylene-1,2-diimine (CID 91376559) is 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3,3a-dihydroacenaphthylene-1,2-diimine.
What is the SMILES notation for 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3,3a-dihydroacenaphthylene-1,2-diimine?
The canonical SMILES for 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3,3a-dihydroacenaphthylene-1,2-diimine is CC(C)c1cccc(C(C)C)c1/N=C1C(=N/c2c(C(C)C)cccc2C(C)C)/C2CC=Cc3cccc/1c32.
What is the InChIKey of 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3,3a-dihydroacenaphthylene-1,2-diimine?
The InChIKey is PEHRVTWQHSITKT-ATXIYDNESA-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/h9-19,21-24,31H,20H2,1-8H3/b37-35+,38-36+.
What are the key properties of 1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3,3a-dihydroacenaphthylene-1,2-diimine?
1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3,3a-dihydroacenaphthylene-1,2-diimine has a molecular weight of 502.75 g/mol, XLogP of 10.59, 6 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-di(propan-2-yl)phenyl]-3,3a-dihydroacenaphthylene-1,2-diimine is sourced from PubChem (CID 91376559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).