11,11-dimethyl-9-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]indolo[1,2-a]benzimidazole

C31H26N4 — CID 142607211

IUPAC11,11-dimethyl-9-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]indolo[1,2-a]benzimidazole
SMILESCC1C=C(c2nc(-c3cccc4c3nc3n4-c4ccccc4C3(C)C)nc3ccccc23)C=CC1
InChIInChI=1S/C31H26N4/c1-19-10-8-11-20(18-19)27-21-12-4-6-15-24(21)32-29(33-27)22-13-9-17-26-28(22)34-30-31(2,3)23-14-5-7-16-25(23)35(26)30/h4-9,11-19H,10H2,1-3H3
InChIKeyYKHDNPNDEYYJAL-UHFFFAOYSA-N
MW454.58 g/mol
LogP7.25
Rot. Bonds2

About 11,11-dimethyl-9-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]indolo[1,2-a]benzimidazole

11,11-dimethyl-9-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]indolo[1,2-a]benzimidazole (PubChem CID 142607211) has the molecular formula C31H26N4 and a molecular weight of 454.58 g/mol. Its IUPAC name is 11,11-dimethyl-9-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]indolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name11,11-dimethyl-9-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]indolo[1,2-a]benzimidazole
PubChem CID142607211
Molecular FormulaC31H26N4
Molecular Weight454.58 g/mol
Exact Mass454.22
IUPAC Name11,11-dimethyl-9-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]indolo[1,2-a]benzimidazole
SMILESCC1C=C(c2nc(-c3cccc4c3nc3n4-c4ccccc4C3(C)C)nc3ccccc23)C=CC1
InChIInChI=1S/C31H26N4/c1-19-10-8-11-20(18-19)27-21-12-4-6-15-24(21)32-29(33-27)22-13-9-17-26-28(22)34-30-31(2,3)23-14-5-7-16-25(23)35(26)30/h4-9,11-19H,10H2,1-3H3
InChIKeyYKHDNPNDEYYJAL-UHFFFAOYSA-N
XLogP7.25
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-5-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]phenyl]benzonitrile
CID 145273233
11,11-dimethyl-9-triphenylen-2-ylindolo[1,2-a]benzimidazole
CID 162483997
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11,11-dimethylindolo[1,2-a]benzimidazole;9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-11,11-dimethylindolo[1,2-a]benzimidazole;8-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11,11-dimethylindolo[1,2-a]benzimidazole;9-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-11,11-dimethylindolo[1,2-a]benzimidazole
CID 163735351
2-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-11,11-dimethylindolo[1,2-a]benzimidazole;8-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-11,11-dimethylindolo[1,2-a]benzimidazole;8-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-11,11-diphenylindolo[1,2-a]benzimidazole;11,11-dimethyl-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]indolo[1,2-a]benzimidazole
CID 163783258
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[4-(3-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 166695966
9,9-dimethyl-N-[4-(3-methylcyclohexa-1,5-dien-1-yl)phenyl]-N-[4-(9-naphthalen-1-ylcarbazol-3-yl)phenyl]fluoren-2-amine
CID 144990424
14,14-dimethyl-9-[9-[4-(4-phenylphenyl)quinazolin-2-yl]dibenzofuran-4-yl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 146334317
9-[8-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9,9-dimethylfluoren-4-yl]pyrido[2,3-b]indole
CID 170153734
2-(9,9-dimethylfluoren-4-yl)-4-(4-naphthalen-1-ylphenyl)quinazoline
CID 126536581
6-(9,9-dimethylfluoren-3-yl)-9-naphthalen-1-yl-1-[3-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 145327601
5-(11,11-dimethylindolo[1,2-a]benzimidazol-8-yl)-7-phenyl-1,2,10,11-tetrahydroindolo[2,3-b]carbazole
CID 142607253
2'-[4-(4-phenylquinazolin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 153303758

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-9-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]indolo[1,2-a]benzimidazole?
The IUPAC name of 11,11-dimethyl-9-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]indolo[1,2-a]benzimidazole (CID 142607211) is 11,11-dimethyl-9-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]indolo[1,2-a]benzimidazole.
What is the SMILES notation for 11,11-dimethyl-9-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]indolo[1,2-a]benzimidazole?
The canonical SMILES for 11,11-dimethyl-9-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]indolo[1,2-a]benzimidazole is CC1C=C(c2nc(-c3cccc4c3nc3n4-c4ccccc4C3(C)C)nc3ccccc23)C=CC1.
What is the InChIKey of 11,11-dimethyl-9-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]indolo[1,2-a]benzimidazole?
The InChIKey is YKHDNPNDEYYJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4/c1-19-10-8-11-20(18-19)27-21-12-4-6-15-24(21)32-29(33-27)22-13-9-17-26-28(22)34-30-31(2,3)23-14-5-7-16-25(23)35(26)30/h4-9,11-19H,10H2,1-3H3.
What are the key properties of 11,11-dimethyl-9-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]indolo[1,2-a]benzimidazole?
11,11-dimethyl-9-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]indolo[1,2-a]benzimidazole has a molecular weight of 454.58 g/mol, XLogP of 7.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-9-[4-(3-methylcyclohexa-1,5-dien-1-yl)quinazolin-2-yl]indolo[1,2-a]benzimidazole is sourced from PubChem (CID 142607211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).