(3aS,8bS)-1-N,2-N-bis(2,6-dimethylphenyl)-3a,8b-dihydroacenaphthylene-1,2-diimine

C28H26N2 — CID 7173662

IUPAC(3aS,8bS)-1-N,2-N-bis(2,6-dimethylphenyl)-3a,8b-dihydroacenaphthylene-1,2-diimine
SMILESCc1cccc(C)c1/N=C1\C2=CC=CC3=CC=C[C@H](\C1=N/c1c(C)cccc1C)[C@@H]32
InChIInChI=1S/C28H26N2/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/h5-16,22,24H,1-4H3/b29-27+,30-28+/t22-,24+/m0/s1
InChIKeyYPOGTCIJJHJVON-MPUFMAOJSA-N
MW390.53 g/mol
LogP7.00
Rot. Bonds2

About (3aS,8bS)-1-N,2-N-bis(2,6-dimethylphenyl)-3a,8b-dihydroacenaphthylene-1,2-diimine

(3aS,8bS)-1-N,2-N-bis(2,6-dimethylphenyl)-3a,8b-dihydroacenaphthylene-1,2-diimine (PubChem CID 7173662) has the molecular formula C28H26N2 and a molecular weight of 390.53 g/mol. Its IUPAC name is (3aS,8bS)-1-N,2-N-bis(2,6-dimethylphenyl)-3a,8b-dihydroacenaphthylene-1,2-diimine.

Molecular Properties

Compound Name(3aS,8bS)-1-N,2-N-bis(2,6-dimethylphenyl)-3a,8b-dihydroacenaphthylene-1,2-diimine
PubChem CID7173662
Molecular FormulaC28H26N2
Molecular Weight390.53 g/mol
Exact Mass390.21
IUPAC Name(3aS,8bS)-1-N,2-N-bis(2,6-dimethylphenyl)-3a,8b-dihydroacenaphthylene-1,2-diimine
SMILESCc1cccc(C)c1/N=C1\C2=CC=CC3=CC=C[C@H](\C1=N/c1c(C)cccc1C)[C@@H]32
InChIInChI=1S/C28H26N2/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/h5-16,22,24H,1-4H3/b29-27+,30-28+/t22-,24+/m0/s1
InChIKeyYPOGTCIJJHJVON-MPUFMAOJSA-N
XLogP7.00
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.53
LogP ≤ 57.00
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

(3aS,8bS)-1-N,2-N-bis[2,6-di(propan-2-yl)phenyl]-3a,8b-dihydroacenaphthylene-1,2-diimine
CID 7173658
(24S,25S)-heptacyclo[11.10.2.13,7.02,12.017,25.020,24.011,26]hexacosa-1(23),2(12),3,5,7(26),8,10,13,15,17,19,21-dodecaene
CID 10687737
2-amino-3a,9b-dihydrobenzo[de]isoquinoline-1,3-dione
CID 4195514
N-[4-(1-benzothiophen-2-yl)phenyl]-N-(4-phenanthren-3-ylphenyl)-6a,10c-dihydrofluoranthen-8-amine
CID 169277595
3-(8,9-dimethyl-9H-fluoren-3-yl)-3a,10c-dihydrofluoranthene
CID 145301539
1-N,2-N-bis(2,6-dimethylphenyl)-3,3a,4,5,5a,6,7,8,8a,8b-decahydroacenaphthylene-1,2-diimine
CID 134838632
(2,6-dimethylphenyl)iminotitanium(2+)
CID 11384908
10b,10c-dihydropyrene;ethane
CID 123567787
N-(2,6-dimethylphenyl)-2,3,4,5-tetrapropylcyclopenta-2,4-dien-1-imine
CID 10291574
1,5-dimethyl-4a,8a-dihydronaphthalene
CID 15555373
2-N,3-N-bis(2,6-dimethylphenyl)-1,4-benzodithiine-2,3-diimine
CID 22638444
N-(2,6-dimethylphenyl)-6-[2-(2,6-dimethylphenyl)iminoethyl]cyclohexa-2,4-dien-1-imine
CID 126613562

Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-1-N,2-N-bis(2,6-dimethylphenyl)-3a,8b-dihydroacenaphthylene-1,2-diimine?
The IUPAC name of (3aS,8bS)-1-N,2-N-bis(2,6-dimethylphenyl)-3a,8b-dihydroacenaphthylene-1,2-diimine (CID 7173662) is (3aS,8bS)-1-N,2-N-bis(2,6-dimethylphenyl)-3a,8b-dihydroacenaphthylene-1,2-diimine.
What is the SMILES notation for (3aS,8bS)-1-N,2-N-bis(2,6-dimethylphenyl)-3a,8b-dihydroacenaphthylene-1,2-diimine?
The canonical SMILES for (3aS,8bS)-1-N,2-N-bis(2,6-dimethylphenyl)-3a,8b-dihydroacenaphthylene-1,2-diimine is Cc1cccc(C)c1/N=C1\C2=CC=CC3=CC=C[C@H](\C1=N/c1c(C)cccc1C)[C@@H]32.
What is the InChIKey of (3aS,8bS)-1-N,2-N-bis(2,6-dimethylphenyl)-3a,8b-dihydroacenaphthylene-1,2-diimine?
The InChIKey is YPOGTCIJJHJVON-MPUFMAOJSA-N. The full InChI is InChI=1S/C28H26N2/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/h5-16,22,24H,1-4H3/b29-27+,30-28+/t22-,24+/m0/s1.
What are the key properties of (3aS,8bS)-1-N,2-N-bis(2,6-dimethylphenyl)-3a,8b-dihydroacenaphthylene-1,2-diimine?
(3aS,8bS)-1-N,2-N-bis(2,6-dimethylphenyl)-3a,8b-dihydroacenaphthylene-1,2-diimine has a molecular weight of 390.53 g/mol, XLogP of 7.00, 2 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-dimethylphenyl)-3a,8b-dihydroacenaphthylene-1,2-diimine is sourced from PubChem (CID 7173662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).