21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene

C54H35BN6O — CID 156623193

IUPAC21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
SMILES[c-]1n(-c2cccc(Oc3cccc(N4B5c6ccccc6-c6ccccc6N5c5cccnc54)c3)c2)c2ccccc2[n+]1-c1cccc2c3ccccc3n(-c3ccccc3)c12
InChIInChI=1S/C54H35BN6O/c1-2-16-37(17-3-1)59-47-27-8-5-24-44(47)45-25-14-31-51(53(45)59)58-36-57(49-29-10-11-30-50(49)58)38-18-12-20-40(34-38)62-41-21-13-19-39(35-41)60-54-52(32-15-33-56-54)61-48-28-9-6-23-43(48)42-22-4-7-26-46(42)55(60)61/h1-35H
InChIKeyMCKITKULVAYFHO-UHFFFAOYSA-N
MW794.73 g/mol
LogP11.66
Rot. Bonds6

About 21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene

21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene (PubChem CID 156623193) has the molecular formula C54H35BN6O and a molecular weight of 794.73 g/mol. Its IUPAC name is 21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
PubChem CID156623193
Molecular FormulaC54H35BN6O
Molecular Weight794.73 g/mol
Exact Mass794.30
IUPAC Name21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
SMILES[c-]1n(-c2cccc(Oc3cccc(N4B5c6ccccc6-c6ccccc6N5c5cccnc54)c3)c2)c2ccccc2[n+]1-c1cccc2c3ccccc3n(-c3ccccc3)c12
InChIInChI=1S/C54H35BN6O/c1-2-16-37(17-3-1)59-47-27-8-5-24-44(47)45-25-14-31-51(53(45)59)58-36-57(49-29-10-11-30-50(49)58)38-18-12-20-40(34-38)62-41-21-13-19-39(35-41)60-54-52(32-15-33-56-54)61-48-28-9-6-23-43(48)42-22-4-7-26-46(42)55(60)61/h1-35H
InChIKeyMCKITKULVAYFHO-UHFFFAOYSA-N
XLogP11.66
TPSA42.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.73
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

27-[3-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-3-phenyl-20,25,27-triaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21(26),22,24-dodecaene
CID 166589328
9-phenyl-1-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)carbazole
CID 154594943
3-[3-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]phenyl]-1,2-diphenyl-[1,3,2]diazaborolo[4,5-b]pyridine
CID 156623276
5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-3-[2-(2,6-dimethylphenyl)-1-phenyl-3-pyridin-2-yl-1,3,2-benzodiazaborol-5-yl]-1-phenyl-1,3,2-benzodiazaborole
CID 156622922
1-[2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)phenoxy]carbazol-9-yl]-5-phenylpyrido[4,3-b]indole
CID 157112084
1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)-6-(9-phenylcarbazol-4-yl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-2-carbazol-9-yl-9-phenylcarbazole
CID 159193649
3-[3-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]-5-[1-(2,6-dimethylphenyl)imidazol-2-yl]-7-methylbenzimidazolo[1,2-a]benzimidazole
CID 159692417
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(23,23,26,26-tetramethyl-3-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2(7),3,5,8,10,12,14,16,18,20,22(27)-dodecaenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 176596484
[1-[3-[3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxyphenyl]-2H-benzimidazol-1-ium-2-id-1-yl]-9-phenylcarbazol-2-yl]-dimethyl-phenylsilane
CID 166497156
CID 172504684
CID 172504684
3-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]-5-[3-(2-carbazol-9-ylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-(2,6-dimethylphenyl)-1-phenyl-1,3,2-benzodiazaborole
CID 156623137
CID 172504637
CID 172504637

Frequently Asked Questions

What is the IUPAC name of 21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
The IUPAC name of 21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene (CID 156623193) is 21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene.
What is the SMILES notation for 21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
The canonical SMILES for 21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene is [c-]1n(-c2cccc(Oc3cccc(N4B5c6ccccc6-c6ccccc6N5c5cccnc54)c3)c2)c2ccccc2[n+]1-c1cccc2c3ccccc3n(-c3ccccc3)c12.
What is the InChIKey of 21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
The InChIKey is MCKITKULVAYFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35BN6O/c1-2-16-37(17-3-1)59-47-27-8-5-24-44(47)45-25-14-31-51(53(45)59)58-36-57(49-29-10-11-30-50(49)58)38-18-12-20-40(34-38)62-41-21-13-19-39(35-41)60-54-52(32-15-33-56-54)61-48-28-9-6-23-43(48)42-22-4-7-26-46(42)55(60)61/h1-35H.
What are the key properties of 21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene has a molecular weight of 794.73 g/mol, XLogP of 11.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[3-[3-[3-(9-phenylcarbazol-1-yl)-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-14,19,21-triaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 156623193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).