2,9-di(carbazol-9-yl)benzimidazolo[2,1-b][1,3]benzoxazole

C37H22N4O — CID 118874078

IUPAC2,9-di(carbazol-9-yl)benzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc2nc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4n3c2c1
InChIInChI=1S/C37H22N4O/c1-5-13-30-25(9-1)26-10-2-6-14-31(26)39(30)23-17-19-29-34(21-23)41-35-22-24(18-20-36(35)42-37(41)38-29)40-32-15-7-3-11-27(32)28-12-4-8-16-33(28)40/h1-22H
InChIKeyMITTVIYFEICGDL-UHFFFAOYSA-N
MW538.61 g/mol
LogP9.43
Rot. Bonds2

About 2,9-di(carbazol-9-yl)benzimidazolo[2,1-b][1,3]benzoxazole

2,9-di(carbazol-9-yl)benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 118874078) has the molecular formula C37H22N4O and a molecular weight of 538.61 g/mol. Its IUPAC name is 2,9-di(carbazol-9-yl)benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name2,9-di(carbazol-9-yl)benzimidazolo[2,1-b][1,3]benzoxazole
PubChem CID118874078
Molecular FormulaC37H22N4O
Molecular Weight538.61 g/mol
Exact Mass538.18
IUPAC Name2,9-di(carbazol-9-yl)benzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc2nc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4n3c2c1
InChIInChI=1S/C37H22N4O/c1-5-13-30-25(9-1)26-10-2-6-14-31(26)39(30)23-17-19-29-34(21-23)41-35-22-24(18-20-36(35)42-37(41)38-29)40-32-15-7-3-11-27(32)28-12-4-8-16-33(28)40/h1-22H
InChIKeyMITTVIYFEICGDL-UHFFFAOYSA-N
XLogP9.43
TPSA40.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.61
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[8-(4-Fluorocarbazol-9-yl)dibenzofuran-4-yl]benzimidazolo[1,2-a]benzimidazole
CID 121419640
2,6-Difluoro-3-[3-(9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaen-20-yl)phenyl]benzonitrile
CID 132244289
20-[3-(2,6-Difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene
CID 132244290
20-[3,5-Bis(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene
CID 132244292
20-[4-(2,6-Difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene
CID 132244309
5-[3-(2,6-Difluoro-3-pyridinyl)phenyl]-20-phenyl-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3(8),4,6,10,13,15,17,19-nonaene
CID 132244326
7-[3-(2,6-Difluoro-3-pyridinyl)phenyl]-20-phenyl-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene
CID 132244332
3-[3-(2,6-Difluoro-3-pyridinyl)-5-(9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaen-20-yl)phenyl]-2,6-difluorobenzonitrile
CID 132251513
20-[3-(2,4-Difluoro-3-isocyanophenyl)-5-(2,6-difluoro-3-pyridinyl)phenyl]-9-oxa-2,11,19-triazapentacyclo[10.8.0.02,10.03,8.013,18]icosa-1(12),3,5,7,10,13,15,17,19-nonaene
CID 140825448
2-[11-[4,6-Bis(4-fluorophenyl)-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-12-yl]-1,3-benzoxazole
CID 166583015
7-[12-[4-(4-Fluorophenyl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazol-11-yl]-2-phenyl-1,3-benzoxazole
CID 166583166
2-[11-(4,6-Diphenyl-1,3,5-triazin-2-yl)indolo[2,3-a]carbazol-12-yl]-6-fluoro-1,3-benzoxazole
CID 166583228

Frequently Asked Questions

What is the IUPAC name of 2,9-di(carbazol-9-yl)benzimidazolo[2,1-b][1,3]benzoxazole?
The IUPAC name of 2,9-di(carbazol-9-yl)benzimidazolo[2,1-b][1,3]benzoxazole (CID 118874078) is 2,9-di(carbazol-9-yl)benzimidazolo[2,1-b][1,3]benzoxazole.
What is the SMILES notation for 2,9-di(carbazol-9-yl)benzimidazolo[2,1-b][1,3]benzoxazole?
The canonical SMILES for 2,9-di(carbazol-9-yl)benzimidazolo[2,1-b][1,3]benzoxazole is c1ccc2c(c1)c1ccccc1n2-c1ccc2nc3oc4ccc(-n5c6ccccc6c6ccccc65)cc4n3c2c1.
What is the InChIKey of 2,9-di(carbazol-9-yl)benzimidazolo[2,1-b][1,3]benzoxazole?
The InChIKey is MITTVIYFEICGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N4O/c1-5-13-30-25(9-1)26-10-2-6-14-31(26)39(30)23-17-19-29-34(21-23)41-35-22-24(18-20-36(35)42-37(41)38-29)40-32-15-7-3-11-27(32)28-12-4-8-16-33(28)40/h1-22H.
What are the key properties of 2,9-di(carbazol-9-yl)benzimidazolo[2,1-b][1,3]benzoxazole?
2,9-di(carbazol-9-yl)benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 538.61 g/mol, XLogP of 9.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-di(carbazol-9-yl)benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 118874078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).