5,6-diphenyl-2-(9-phenylcarbazol-2-yl)benzimidazolo[1,2-c][1,3,2]benzodiazaborinine

C43H29BN4 — CID 155691019

IUPAC5,6-diphenyl-2-(9-phenylcarbazol-2-yl)benzimidazolo[1,2-c][1,3,2]benzodiazaborinine
SMILESc1ccc(B2N(c3ccccc3)c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3-c3nc4ccccc4n32)cc1
InChIInChI=1S/C43H29BN4/c1-4-14-32(15-5-1)44-47(34-18-8-3-9-19-34)40-27-25-30(28-37(40)43-45-38-21-11-13-23-41(38)48(43)44)31-24-26-36-35-20-10-12-22-39(35)46(42(36)29-31)33-16-6-2-7-17-33/h1-29H
InChIKeyAEXMIEBAXFWHHH-UHFFFAOYSA-N
MW612.55 g/mol
LogP9.86
Rot. Bonds4

About 5,6-diphenyl-2-(9-phenylcarbazol-2-yl)benzimidazolo[1,2-c][1,3,2]benzodiazaborinine

5,6-diphenyl-2-(9-phenylcarbazol-2-yl)benzimidazolo[1,2-c][1,3,2]benzodiazaborinine (PubChem CID 155691019) has the molecular formula C43H29BN4 and a molecular weight of 612.55 g/mol. Its IUPAC name is 5,6-diphenyl-2-(9-phenylcarbazol-2-yl)benzimidazolo[1,2-c][1,3,2]benzodiazaborinine.

Molecular Properties

Compound Name5,6-diphenyl-2-(9-phenylcarbazol-2-yl)benzimidazolo[1,2-c][1,3,2]benzodiazaborinine
PubChem CID155691019
Molecular FormulaC43H29BN4
Molecular Weight612.55 g/mol
Exact Mass612.25
IUPAC Name5,6-diphenyl-2-(9-phenylcarbazol-2-yl)benzimidazolo[1,2-c][1,3,2]benzodiazaborinine
SMILESc1ccc(B2N(c3ccccc3)c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3-c3nc4ccccc4n32)cc1
InChIInChI=1S/C43H29BN4/c1-4-14-32(15-5-1)44-47(34-18-8-3-9-19-34)40-27-25-30(28-37(40)43-45-38-21-11-13-23-41(38)48(43)44)31-24-26-36-35-20-10-12-22-39(35)46(42(36)29-31)33-16-6-2-7-17-33/h1-29H
InChIKeyAEXMIEBAXFWHHH-UHFFFAOYSA-N
XLogP9.86
TPSA25.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.55
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

9-[4-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 58470934
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylcarbazol-9-yl)phenyl]-9-phenylcarbazole
CID 155232537
2-[3-[3,5-bis(9-phenylcarbazol-2-yl)phenyl]-5-(9-phenylcarbazol-2-yl)phenyl]-9-phenylcarbazole
CID 59858750
9-phenyl-3-[7-(1-phenylbenzimidazol-2-yl)triphenylen-2-yl]carbazole
CID 169294130
2-[9-(3-chloroquinoxalin-2-yl)carbazol-2-yl]-9-phenylcarbazole
CID 121255091
2-(9-phenylcarbazol-2-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 142356248
9-[3-phenanthren-9-yl-5-(1-phenylbenzimidazol-2-yl)phenyl]-2-phenylcarbazole
CID 139500378
9-phenyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 171438085
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylcarbazol-9-yl)phenyl]-9-phenylcarbazole
CID 155232535
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[1-(3-phenylphenyl)benzimidazol-2-yl]phenyl]carbazole
CID 148971314
2-phenyl-11-(9-phenylcarbazol-3-yl)-20-triphenylen-2-yl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
CID 155614127
9-[4-[3,5-bis(1-phenylbenzimidazol-2-yl)phenyl]phenyl]carbazole
CID 58500868

Frequently Asked Questions

What is the IUPAC name of 5,6-diphenyl-2-(9-phenylcarbazol-2-yl)benzimidazolo[1,2-c][1,3,2]benzodiazaborinine?
The IUPAC name of 5,6-diphenyl-2-(9-phenylcarbazol-2-yl)benzimidazolo[1,2-c][1,3,2]benzodiazaborinine (CID 155691019) is 5,6-diphenyl-2-(9-phenylcarbazol-2-yl)benzimidazolo[1,2-c][1,3,2]benzodiazaborinine.
What is the SMILES notation for 5,6-diphenyl-2-(9-phenylcarbazol-2-yl)benzimidazolo[1,2-c][1,3,2]benzodiazaborinine?
The canonical SMILES for 5,6-diphenyl-2-(9-phenylcarbazol-2-yl)benzimidazolo[1,2-c][1,3,2]benzodiazaborinine is c1ccc(B2N(c3ccccc3)c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3-c3nc4ccccc4n32)cc1.
What is the InChIKey of 5,6-diphenyl-2-(9-phenylcarbazol-2-yl)benzimidazolo[1,2-c][1,3,2]benzodiazaborinine?
The InChIKey is AEXMIEBAXFWHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29BN4/c1-4-14-32(15-5-1)44-47(34-18-8-3-9-19-34)40-27-25-30(28-37(40)43-45-38-21-11-13-23-41(38)48(43)44)31-24-26-36-35-20-10-12-22-39(35)46(42(36)29-31)33-16-6-2-7-17-33/h1-29H.
What are the key properties of 5,6-diphenyl-2-(9-phenylcarbazol-2-yl)benzimidazolo[1,2-c][1,3,2]benzodiazaborinine?
5,6-diphenyl-2-(9-phenylcarbazol-2-yl)benzimidazolo[1,2-c][1,3,2]benzodiazaborinine has a molecular weight of 612.55 g/mol, XLogP of 9.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diphenyl-2-(9-phenylcarbazol-2-yl)benzimidazolo[1,2-c][1,3,2]benzodiazaborinine is sourced from PubChem (CID 155691019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).