16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene

C33H22BN5 — CID 163896862

IUPAC16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene
SMILESc1ccc(N2B3N(c4ccccc4-c4nccn43)c3cc(-c4cccc5c4[nH]c4ccccc45)ccc32)cc1
InChIInChI=1S/C33H22BN5/c1-2-9-23(10-3-1)38-30-18-17-22(24-13-8-14-26-25-11-4-6-15-28(25)36-32(24)26)21-31(30)39-29-16-7-5-12-27(29)33-35-19-20-37(33)34(38)39/h1-21,36H
InChIKeyQGKCVJMWJMAXNW-UHFFFAOYSA-N
MW499.39 g/mol
LogP7.99
Rot. Bonds2

About 16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene

16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene (PubChem CID 163896862) has the molecular formula C33H22BN5 and a molecular weight of 499.39 g/mol. Its IUPAC name is 16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene.

Molecular Properties

Compound Name16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene
PubChem CID163896862
Molecular FormulaC33H22BN5
Molecular Weight499.39 g/mol
Exact Mass499.20
IUPAC Name16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene
SMILESc1ccc(N2B3N(c4ccccc4-c4nccn43)c3cc(-c4cccc5c4[nH]c4ccccc45)ccc32)cc1
InChIInChI=1S/C33H22BN5/c1-2-9-23(10-3-1)38-30-18-17-22(24-13-8-14-26-25-11-4-6-15-28(25)36-32(24)26)21-31(30)39-29-16-7-5-12-27(29)33-35-19-20-37(33)34(38)39/h1-21,36H
InChIKeyQGKCVJMWJMAXNW-UHFFFAOYSA-N
XLogP7.99
TPSA40.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.39
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene with MolForge

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Related Compounds

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CID 140887798
1-[4-[4-[4-[4-(9H-carbazol-1-yl)phenyl]phenyl]phenyl]phenyl]-9H-carbazole
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CID 159544666
1-(3,4-diphenylphenyl)-9H-carbazole
CID 141489388
3-[2-(9H-carbazol-1-yl)-1-phenylbenzimidazol-4-yl]-9,9-dimethyl-6-phenyl-10-pyridin-2-ylacridine
CID 176643376
1-(3-triphenylen-2-ylphenyl)-9H-carbazole
CID 129197617
1-[4-[1-[4-(9H-carbazol-1-yl)phenyl]-2,2-diphenylethenyl]phenyl]-9H-carbazole
CID 155666000
[4-(9H-carbazol-1-yl)phenyl]-triphenylsilane
CID 141080008
2,7-di(carbazol-9-yl)-9-[4-(9H-carbazol-1-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 138599601
1-(3-bromo-4-phenylphenyl)-9H-carbazole
CID 175063940
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Frequently Asked Questions

What is the IUPAC name of 16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene?
The IUPAC name of 16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene (CID 163896862) is 16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene.
What is the SMILES notation for 16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene?
The canonical SMILES for 16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene is c1ccc(N2B3N(c4ccccc4-c4nccn43)c3cc(-c4cccc5c4[nH]c4ccccc45)ccc32)cc1.
What is the InChIKey of 16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene?
The InChIKey is QGKCVJMWJMAXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22BN5/c1-2-9-23(10-3-1)38-30-18-17-22(24-13-8-14-26-25-11-4-6-15-28(25)36-32(24)26)21-31(30)39-29-16-7-5-12-27(29)33-35-19-20-37(33)34(38)39/h1-21,36H.
What are the key properties of 16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene?
16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene has a molecular weight of 499.39 g/mol, XLogP of 7.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(9H-carbazol-1-yl)-20-phenyl-2,5,13,20-tetraza-1-borapentacyclo[11.7.0.02,6.07,12.014,19]icosa-3,5,7,9,11,14(19),15,17-octaene is sourced from PubChem (CID 163896862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).