(9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]

C27H30N2O2 — CID 166794850

IUPAC(9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
SMILESCc1nc2c(n1-c1cccc(-c3ccccc3)c1)CCC1CC3(CC[C@]21C)OCCO3
InChIInChI=1S/C27H30N2O2/c1-19-28-25-24(12-11-22-18-27(30-15-16-31-27)14-13-26(22,25)2)29(19)23-10-6-9-21(17-23)20-7-4-3-5-8-20/h3-10,17,22H,11-16,18H2,1-2H3/t22?,26-/m0/s1
InChIKeyNRDKVPLFMBYQCQ-XGCAABAXSA-N
MW414.55 g/mol
LogP5.59
Rot. Bonds2

About (9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]

(9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] (PubChem CID 166794850) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is (9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole].

Molecular Properties

Compound Name(9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
PubChem CID166794850
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name(9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
SMILESCc1nc2c(n1-c1cccc(-c3ccccc3)c1)CCC1CC3(CC[C@]21C)OCCO3
InChIInChI=1S/C27H30N2O2/c1-19-28-25-24(12-11-22-18-27(30-15-16-31-27)14-13-26(22,25)2)29(19)23-10-6-9-21(17-23)20-7-4-3-5-8-20/h3-10,17,22H,11-16,18H2,1-2H3/t22?,26-/m0/s1
InChIKeyNRDKVPLFMBYQCQ-XGCAABAXSA-N
XLogP5.59
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] with MolForge

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Related Compounds

2',9'a-dimethyl-3'-(1-methylpyrazol-4-yl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole];methane
CID 145138913
(9aS)-2,9a-dimethyl-7-oxo-3-(3-phenylphenyl)-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole-8-carbaldehyde
CID 166794851
(5'aS,6'S,9'aS)-2',6',9'a-trimethyl-3'-phenylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]
CID 134486029
methyl (E)-3-[3-[(5aS,6S,9aS)-8-cyano-7-hydroxy-2,6,9a-trimethyl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-3-yl]phenyl]prop-2-enoate
CID 134487299
(8Z)-8-(hydroxymethylidene)-9a-methyl-3-phenyl-2-pyridin-4-yl-5,5a,6,9-tetrahydro-4H-benzo[e]benzimidazol-7-one
CID 145138867
2-methyl-1-phenyl-6-[4-(10-phenyl-1,2,6,7-tetrahydroanthracen-9-yl)phenyl]benzimidazole
CID 155300096
2-methyl-1-phenyl-6-[4-(10-phenyl-2,3-dihydroanthracen-9-yl)phenyl]benzimidazole
CID 134389370
2-methyl-3,6-diphenylquinazolin-4-one
CID 155516068
1-[3-(3,5-diphenylphenyl)phenyl]-2-ethyl-4,5-dihydrobenzimidazole
CID 170020491
(5aR,6R,9aS)-2,6,9a-trimethyl-3-(3-methylphenyl)-7-oxo-4,5,5a,6-tetrahydrobenzo[e]benzimidazole-8-carbonitrile
CID 162178576
1-[3-[10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-methylbenzimidazole
CID 170235619
3,9-diphenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 118449494

Frequently Asked Questions

What is the IUPAC name of (9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]?
The IUPAC name of (9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] (CID 166794850) is (9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole].
What is the SMILES notation for (9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]?
The canonical SMILES for (9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] is Cc1nc2c(n1-c1cccc(-c3ccccc3)c1)CCC1CC3(CC[C@]21C)OCCO3.
What is the InChIKey of (9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]?
The InChIKey is NRDKVPLFMBYQCQ-XGCAABAXSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-19-28-25-24(12-11-22-18-27(30-15-16-31-27)14-13-26(22,25)2)29(19)23-10-6-9-21(17-23)20-7-4-3-5-8-20/h3-10,17,22H,11-16,18H2,1-2H3/t22?,26-/m0/s1.
What are the key properties of (9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole]?
(9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] has a molecular weight of 414.55 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9'aS)-2',9'a-dimethyl-3'-(3-phenylphenyl)spiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[e]benzimidazole] is sourced from PubChem (CID 166794850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).