(3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine

C36H42N2 — CID 7173658

IUPAC(3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine
SMILESCC(C)c1cccc(C(C)C)c1/N=C1\C2=CC=CC3=CC=C[C@H](\C1=N/c1c(C(C)C)cccc1C(C)C)[C@@H]32
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/h9-24,30,32H,1-8H3/b37-35+,38-36+/t30-,32+/m0/s1
InChIKeyXEHKYSPYCIWBDM-SKZFZZTPSA-N
MW502.75 g/mol
LogP10.26
Rot. Bonds6

About (3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine

(3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine (PubChem CID 7173658) has the molecular formula C36H42N2 and a molecular weight of 502.75 g/mol. Its IUPAC name is (3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine.

Molecular Properties

Compound Name(3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine
PubChem CID7173658
Molecular FormulaC36H42N2
Molecular Weight502.75 g/mol
Exact Mass502.33
IUPAC Name(3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine
SMILESCC(C)c1cccc(C(C)C)c1/N=C1\C2=CC=CC3=CC=C[C@H](\C1=N/c1c(C(C)C)cccc1C(C)C)[C@@H]32
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/h9-24,30,32H,1-8H3/b37-35+,38-36+/t30-,32+/m0/s1
InChIKeyXEHKYSPYCIWBDM-SKZFZZTPSA-N
XLogP10.26
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 ≤ 510.26
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

1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3,3a-dihydroacenaphthylene-1,2-diimine
CID 91376559
9-N,10-N-bis[2,6-di(propan-2-yl)phenyl]phenanthrene-9,10-diimine;oxolane
CID 139157818
3-N-[2,6-di(propan-2-yl)phenyl]-1,4-dimethyl-2-N-(6-methylidene-2-propan-2-ylcyclohexa-2,4-dien-1-yl)piperazine-2,3-diimine
CID 91108649
[2,6-di(propan-2-yl)phenyl]iminotantalum
CID 10864957
[2,6-di(propan-2-yl)phenyl]iminotitanium(2+)
CID 11564443
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
3-[2,6-di(propan-2-yl)phenyl]imino-1,4,7-trimethylindol-2-one
CID 139203243
N-[2,6-di(propan-2-yl)phenyl]-1,2,3,4-tetrahydrofluoren-9-imine
CID 46867979
N-[1-(8-methyl-8,8a-dihydronaphthalen-1-yl)ethyl]ethanimine
CID 91595441
2-N-[2,6-di(propan-2-yl)phenyl]-1-N-[4-(trifluoromethyl)phenyl]acenaphthylene-1,2-diimine
CID 90086005
N-[2,6-di(propan-2-yl)phenyl]pyrrolo[1,2-a]indol-4-imine
CID 46867838
3,4-bis[2,6-di(propan-2-yl)phenyl]pyrrolidine-2,5-dione
CID 175835841

Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine?
The IUPAC name of (3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine (CID 7173658) is (3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine.
What is the SMILES notation for (3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine?
The canonical SMILES for (3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine is CC(C)c1cccc(C(C)C)c1/N=C1\C2=CC=CC3=CC=C[C@H](\C1=N/c1c(C(C)C)cccc1C(C)C)[C@@H]32.
What is the InChIKey of (3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine?
The InChIKey is XEHKYSPYCIWBDM-SKZFZZTPSA-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/h9-24,30,32H,1-8H3/b37-35+,38-36+/t30-,32+/m0/s1.
What are the key properties of (3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine?
(3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine has a molecular weight of 502.75 g/mol, XLogP of 10.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine is sourced from PubChem (CID 7173658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).