4-(3-carbazol-9-ylcarbazol-9-yl)-1-aza-20-borapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-2(7),3,5,8,10,12,14,16,18,21,23-undecaene

C46H30BN3 — CID 168811406

IUPAC4-(3-carbazol-9-ylcarbazol-9-yl)-1-aza-20-borapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-2(7),3,5,8,10,12,14,16,18,21,23-undecaene
SMILESC1=CB2c3ccccc3-c3ccccc3-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3N2C=C1
InChIInChI=1S/C46H30BN3/c1-2-14-34-33(13-1)35-15-3-7-19-41(35)47-27-11-12-28-48(47)46-30-32(23-25-39(34)46)50-44-22-10-6-18-38(44)40-29-31(24-26-45(40)50)49-42-20-8-4-16-36(42)37-17-5-9-21-43(37)49/h1-30H
InChIKeyIVKHGMMFZBPCKJ-UHFFFAOYSA-N
MW635.58 g/mol
LogP10.86
Rot. Bonds2

About 4-(3-carbazol-9-ylcarbazol-9-yl)-1-aza-20-borapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-2(7),3,5,8,10,12,14,16,18,21,23-undecaene

4-(3-carbazol-9-ylcarbazol-9-yl)-1-aza-20-borapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-2(7),3,5,8,10,12,14,16,18,21,23-undecaene (PubChem CID 168811406) has the molecular formula C46H30BN3 and a molecular weight of 635.58 g/mol. Its IUPAC name is 4-(3-carbazol-9-ylcarbazol-9-yl)-1-aza-20-borapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-2(7),3,5,8,10,12,14,16,18,21,23-undecaene.

Molecular Properties

Compound Name4-(3-carbazol-9-ylcarbazol-9-yl)-1-aza-20-borapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-2(7),3,5,8,10,12,14,16,18,21,23-undecaene
PubChem CID168811406
Molecular FormulaC46H30BN3
Molecular Weight635.58 g/mol
Exact Mass635.25
IUPAC Name4-(3-carbazol-9-ylcarbazol-9-yl)-1-aza-20-borapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-2(7),3,5,8,10,12,14,16,18,21,23-undecaene
SMILESC1=CB2c3ccccc3-c3ccccc3-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3N2C=C1
InChIInChI=1S/C46H30BN3/c1-2-14-34-33(13-1)35-15-3-7-19-41(35)47-27-11-12-28-48(47)46-30-32(23-25-39(34)46)50-44-22-10-6-18-38(44)40-29-31(24-26-45(40)50)49-42-20-8-4-16-36(42)37-17-5-9-21-43(37)49/h1-30H
InChIKeyIVKHGMMFZBPCKJ-UHFFFAOYSA-N
XLogP10.86
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.58
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-carbazol-9-ylcarbazol-9-yl)-1-aza-20-borapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-2(7),3,5,8,10,12,14,16,18,21,23-undecaene with MolForge

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Related Compounds

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CID 168811318
3-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylcarbazole
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CID 168848251
3-carbazol-9-yl-9-phenylcarbazole;ethane
CID 145117169
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3-carbazol-9-yl-9-[2-[2-(3-carbazol-9-ylcarbazol-9-yl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazole
CID 142597402
5-(3-carbazol-9-ylcarbazol-9-yl)-2-[4-(3-carbazol-9-ylcarbazol-9-yl)-2-cyanophenyl]benzonitrile
CID 138735931
3-carbazol-9-yl-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 149208011
2-carbazol-9-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 118504684
2-(3-carbazol-9-ylcarbazol-9-yl)-9-(9-phenylcarbazol-3-yl)carbazole
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Frequently Asked Questions

What is the IUPAC name of 4-(3-carbazol-9-ylcarbazol-9-yl)-1-aza-20-borapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-2(7),3,5,8,10,12,14,16,18,21,23-undecaene?
The IUPAC name of 4-(3-carbazol-9-ylcarbazol-9-yl)-1-aza-20-borapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-2(7),3,5,8,10,12,14,16,18,21,23-undecaene (CID 168811406) is 4-(3-carbazol-9-ylcarbazol-9-yl)-1-aza-20-borapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-2(7),3,5,8,10,12,14,16,18,21,23-undecaene.
What is the SMILES notation for 4-(3-carbazol-9-ylcarbazol-9-yl)-1-aza-20-borapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-2(7),3,5,8,10,12,14,16,18,21,23-undecaene?
The canonical SMILES for 4-(3-carbazol-9-ylcarbazol-9-yl)-1-aza-20-borapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-2(7),3,5,8,10,12,14,16,18,21,23-undecaene is C1=CB2c3ccccc3-c3ccccc3-c3ccc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)cc3N2C=C1.
What is the InChIKey of 4-(3-carbazol-9-ylcarbazol-9-yl)-1-aza-20-borapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-2(7),3,5,8,10,12,14,16,18,21,23-undecaene?
The InChIKey is IVKHGMMFZBPCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30BN3/c1-2-14-34-33(13-1)35-15-3-7-19-41(35)47-27-11-12-28-48(47)46-30-32(23-25-39(34)46)50-44-22-10-6-18-38(44)40-29-31(24-26-45(40)50)49-42-20-8-4-16-36(42)37-17-5-9-21-43(37)49/h1-30H.
What are the key properties of 4-(3-carbazol-9-ylcarbazol-9-yl)-1-aza-20-borapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-2(7),3,5,8,10,12,14,16,18,21,23-undecaene?
4-(3-carbazol-9-ylcarbazol-9-yl)-1-aza-20-borapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-2(7),3,5,8,10,12,14,16,18,21,23-undecaene has a molecular weight of 635.58 g/mol, XLogP of 10.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carbazol-9-ylcarbazol-9-yl)-1-aza-20-borapentacyclo[18.4.0.02,7.08,13.014,19]tetracosa-2(7),3,5,8,10,12,14,16,18,21,23-undecaene is sourced from PubChem (CID 168811406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).