9-[2-[6-(5H-benzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole

C57H33N9O — CID 137307916

IUPAC9-[2-[6-(5H-benzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1ccc(-n2c3ccc(-c4ccc5[nH]c6nc7ccccc7n6c5c4)cc3c3cc(-c4ccc5c(c4)n4c6ccccc6nc4n5-c4ccc5nc6oc7ccccc7n6c5c4)ccc32)cc1
InChIInChI=1S/C57H33N9O/c1-2-10-37(11-3-1)62-45-25-19-33(35-18-23-43-51(30-35)64-47-14-6-4-12-41(47)58-55(64)59-43)28-39(45)40-29-34(20-26-46(40)62)36-21-27-49-53(31-36)65-48-15-7-5-13-42(48)60-56(65)63(49)38-22-24-44-52(32-38)66-50-16-8-9-17-54(50)67-57(66)61-44/h1-32H,(H,58,59)
InChIKeyASHWBPHZIKGYPA-UHFFFAOYSA-N
MW859.95 g/mol
LogP13.69
Rot. Bonds4

About 9-[2-[6-(5H-benzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole

9-[2-[6-(5H-benzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole (PubChem CID 137307916) has the molecular formula C57H33N9O and a molecular weight of 859.95 g/mol. Its IUPAC name is 9-[2-[6-(5H-benzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole.

Molecular Properties

Compound Name9-[2-[6-(5H-benzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole
PubChem CID137307916
Molecular FormulaC57H33N9O
Molecular Weight859.95 g/mol
Exact Mass859.28
IUPAC Name9-[2-[6-(5H-benzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole
SMILESc1ccc(-n2c3ccc(-c4ccc5[nH]c6nc7ccccc7n6c5c4)cc3c3cc(-c4ccc5c(c4)n4c6ccccc6nc4n5-c4ccc5nc6oc7ccccc7n6c5c4)ccc32)cc1
InChIInChI=1S/C57H33N9O/c1-2-10-37(11-3-1)62-45-25-19-33(35-18-23-43-51(30-35)64-47-14-6-4-12-41(47)58-55(64)59-43)28-39(45)40-29-34(20-26-46(40)62)36-21-27-49-53(31-36)65-48-15-7-5-13-42(48)60-56(65)63(49)38-22-24-44-52(32-38)66-50-16-8-9-17-54(50)67-57(66)61-44/h1-32H,(H,58,59)
InChIKeyASHWBPHZIKGYPA-UHFFFAOYSA-N
XLogP13.69
TPSA90.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.95
LogP ≤ 513.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-phenyl-2-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzimidazolo[1,2-a]benzimidazole
CID 135379189
2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole;2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-[3-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole;5-phenyl-2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzimidazolo[1,2-a]benzimidazole;9-phenyl-2-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 159288172
2-[9-(4-dibenzofuran-4-ylphenyl)carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole
CID 140923360
4-carbazol-9-yl-17-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene
CID 122546209
17-[8-(3-carbazol-9-ylphenyl)dibenzofuran-2-yl]-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2,4,6,9,11,13,15,18,20,22,24-undecaene;4-(9-dibenzofuran-2-ylcarbazol-3-yl)-17-phenyl-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene;17-dibenzofuran-2-yl-4-(9-phenylcarbazol-3-yl)-1,8,15,17,19-pentazahexacyclo[16.7.0.02,7.08,16.09,14.020,25]pentacosa-2(7),3,5,9,11,13,15,18,20,22,24-undecaene
CID 158372183
5-[4-(4-phenylphenyl)phenyl]-2-[5-[4-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazol-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140947989
13-phenyl-16-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene
CID 154646637
2-dibenzofuran-2-yl-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 138463178
10-phenyl-16-oxa-10,14,23-triazahexacyclo[11.10.0.03,11.04,9.015,23.017,22]tricosa-1(13),2,4,6,8,11,14,17,19,21-decaene
CID 140947951
2-(9-phenylcarbazol-3-yl)-1-[9-(3-phenylphenyl)carbazol-3-yl]imidazo[2,1-b][1,3]benzoxazole
CID 138539222
1,2-diphenyl-7-(9-phenylcarbazol-3-yl)imidazo[2,1-b][1,3]benzoxazole
CID 138539162
2,6-diphenyl-1-(9-phenylcarbazol-3-yl)imidazo[2,1-b][1,3]benzoxazole
CID 138539105

Frequently Asked Questions

What is the IUPAC name of 9-[2-[6-(5H-benzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
The IUPAC name of 9-[2-[6-(5H-benzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole (CID 137307916) is 9-[2-[6-(5H-benzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole.
What is the SMILES notation for 9-[2-[6-(5H-benzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
The canonical SMILES for 9-[2-[6-(5H-benzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole is c1ccc(-n2c3ccc(-c4ccc5[nH]c6nc7ccccc7n6c5c4)cc3c3cc(-c4ccc5c(c4)n4c6ccccc6nc4n5-c4ccc5nc6oc7ccccc7n6c5c4)ccc32)cc1.
What is the InChIKey of 9-[2-[6-(5H-benzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
The InChIKey is ASHWBPHZIKGYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N9O/c1-2-10-37(11-3-1)62-45-25-19-33(35-18-23-43-51(30-35)64-47-14-6-4-12-41(47)58-55(64)59-43)28-39(45)40-29-34(20-26-46(40)62)36-21-27-49-53(31-36)65-48-15-7-5-13-42(48)60-56(65)63(49)38-22-24-44-52(32-38)66-50-16-8-9-17-54(50)67-57(66)61-44/h1-32H,(H,58,59).
What are the key properties of 9-[2-[6-(5H-benzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole?
9-[2-[6-(5H-benzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole has a molecular weight of 859.95 g/mol, XLogP of 13.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[6-(5H-benzimidazolo[1,2-a]benzimidazol-2-yl)-9-phenylcarbazol-3-yl]benzimidazolo[1,2-a]benzimidazol-5-yl]benzimidazolo[2,1-b][1,3]benzoxazole is sourced from PubChem (CID 137307916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).