6-[3-(2-cyclohexa-1,3-dien-1-ylbenzimidazol-1-yl)phenyl]-2-phenyl-4,5-dihydro-[1,3]oxazolo[4,5-c]carbazole

C38H28N4O — CID 134390553

IUPAC6-[3-(2-cyclohexa-1,3-dien-1-ylbenzimidazol-1-yl)phenyl]-2-phenyl-4,5-dihydro-[1,3]oxazolo[4,5-c]carbazole
SMILESC1=CCCC(c2nc3ccccc3n2-c2cccc(-n3c4c(c5ccccc53)-c3oc(-c5ccccc5)nc3CC4)c2)=C1
InChIInChI=1S/C38H28N4O/c1-3-12-25(13-4-1)37-39-30-19-8-10-21-33(30)42(37)28-17-11-16-27(24-28)41-32-20-9-7-18-29(32)35-34(41)23-22-31-36(35)43-38(40-31)26-14-5-2-6-15-26/h1-3,5-12,14-21,24H,4,13,22-23H2
InChIKeyZPIPFCIBBAQFLU-UHFFFAOYSA-N
MW556.67 g/mol
LogP9.12
Rot. Bonds4

About 6-[3-(2-cyclohexa-1,3-dien-1-ylbenzimidazol-1-yl)phenyl]-2-phenyl-4,5-dihydro-[1,3]oxazolo[4,5-c]carbazole

6-[3-(2-cyclohexa-1,3-dien-1-ylbenzimidazol-1-yl)phenyl]-2-phenyl-4,5-dihydro-[1,3]oxazolo[4,5-c]carbazole (PubChem CID 134390553) has the molecular formula C38H28N4O and a molecular weight of 556.67 g/mol. Its IUPAC name is 6-[3-(2-cyclohexa-1,3-dien-1-ylbenzimidazol-1-yl)phenyl]-2-phenyl-4,5-dihydro-[1,3]oxazolo[4,5-c]carbazole.

Molecular Properties

Compound Name6-[3-(2-cyclohexa-1,3-dien-1-ylbenzimidazol-1-yl)phenyl]-2-phenyl-4,5-dihydro-[1,3]oxazolo[4,5-c]carbazole
PubChem CID134390553
Molecular FormulaC38H28N4O
Molecular Weight556.67 g/mol
Exact Mass556.23
IUPAC Name6-[3-(2-cyclohexa-1,3-dien-1-ylbenzimidazol-1-yl)phenyl]-2-phenyl-4,5-dihydro-[1,3]oxazolo[4,5-c]carbazole
SMILESC1=CCCC(c2nc3ccccc3n2-c2cccc(-n3c4c(c5ccccc53)-c3oc(-c5ccccc5)nc3CC4)c2)=C1
InChIInChI=1S/C38H28N4O/c1-3-12-25(13-4-1)37-39-30-19-8-10-21-33(30)42(37)28-17-11-16-27(24-28)41-32-20-9-7-18-29(32)35-34(41)23-22-31-36(35)43-38(40-31)26-14-5-2-6-15-26/h1-3,5-12,14-21,24H,4,13,22-23H2
InChIKeyZPIPFCIBBAQFLU-UHFFFAOYSA-N
XLogP9.12
TPSA48.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[9-(6-cyclohexa-1,3-dien-1-yl-9-phenyl-7,8-dihydrocarbazol-3-yl)-6-phenylcarbazol-3-yl]-6-phenyl-9-[4-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 89431262
2-cyclohexa-1,3-dien-1-yl-1-[4-[6-phenyl-9,10-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)anthracen-2-yl]phenyl]benzimidazole
CID 143119528
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole
CID 149340747
12-[3-(2-phenylbenzimidazol-1-yl)phenyl]-[1]benzofuro[3,2-a]carbazole
CID 90324714
2-(4-carbazol-9-ylphenyl)-9-phenyl-4,5-dihydro-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 167453803
3-[3-[2-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]benzimidazol-1-yl]phenyl]-9-[3,5-di(carbazol-9-yl)phenyl]carbazole
CID 126493490
4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 166726568
2-carbazol-9-yl-9-[3-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 144777561
1-dibenzofuran-2-yl-2-phenylbenzimidazole
CID 58401031
1-phenyl-2-[9-phenyl-10-(4-phenylcyclohexa-1,3-dien-1-yl)anthracen-2-yl]benzimidazole
CID 130184277
8-cyclohexa-1,3-dien-1-yl-16-phenyl-7,9,15,17-tetraza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene
CID 175635989
1-dibenzofuran-2-yl-2-[3-(1-dibenzofuran-2-ylbenzimidazol-2-yl)phenyl]benzimidazole
CID 58037471

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-cyclohexa-1,3-dien-1-ylbenzimidazol-1-yl)phenyl]-2-phenyl-4,5-dihydro-[1,3]oxazolo[4,5-c]carbazole?
The IUPAC name of 6-[3-(2-cyclohexa-1,3-dien-1-ylbenzimidazol-1-yl)phenyl]-2-phenyl-4,5-dihydro-[1,3]oxazolo[4,5-c]carbazole (CID 134390553) is 6-[3-(2-cyclohexa-1,3-dien-1-ylbenzimidazol-1-yl)phenyl]-2-phenyl-4,5-dihydro-[1,3]oxazolo[4,5-c]carbazole.
What is the SMILES notation for 6-[3-(2-cyclohexa-1,3-dien-1-ylbenzimidazol-1-yl)phenyl]-2-phenyl-4,5-dihydro-[1,3]oxazolo[4,5-c]carbazole?
The canonical SMILES for 6-[3-(2-cyclohexa-1,3-dien-1-ylbenzimidazol-1-yl)phenyl]-2-phenyl-4,5-dihydro-[1,3]oxazolo[4,5-c]carbazole is C1=CCCC(c2nc3ccccc3n2-c2cccc(-n3c4c(c5ccccc53)-c3oc(-c5ccccc5)nc3CC4)c2)=C1.
What is the InChIKey of 6-[3-(2-cyclohexa-1,3-dien-1-ylbenzimidazol-1-yl)phenyl]-2-phenyl-4,5-dihydro-[1,3]oxazolo[4,5-c]carbazole?
The InChIKey is ZPIPFCIBBAQFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28N4O/c1-3-12-25(13-4-1)37-39-30-19-8-10-21-33(30)42(37)28-17-11-16-27(24-28)41-32-20-9-7-18-29(32)35-34(41)23-22-31-36(35)43-38(40-31)26-14-5-2-6-15-26/h1-3,5-12,14-21,24H,4,13,22-23H2.
What are the key properties of 6-[3-(2-cyclohexa-1,3-dien-1-ylbenzimidazol-1-yl)phenyl]-2-phenyl-4,5-dihydro-[1,3]oxazolo[4,5-c]carbazole?
6-[3-(2-cyclohexa-1,3-dien-1-ylbenzimidazol-1-yl)phenyl]-2-phenyl-4,5-dihydro-[1,3]oxazolo[4,5-c]carbazole has a molecular weight of 556.67 g/mol, XLogP of 9.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-cyclohexa-1,3-dien-1-ylbenzimidazol-1-yl)phenyl]-2-phenyl-4,5-dihydro-[1,3]oxazolo[4,5-c]carbazole is sourced from PubChem (CID 134390553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).