CID 174289350

C54H30B5N7 — CID 174289350

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc(-c5ccccc5)ccc43)n2)c([B])c1[B]
InChIInChI=1S/C54H30B5N7/c55-44-43(45(56)47(58)48(59)46(44)57)54-64-51(34-21-11-4-12-22-34)63-53(65-54)39-30-36(52-61-49(32-17-7-2-8-18-32)60-50(62-52)33-19-9-3-10-20-33)26-28-42(39)66-40-24-14-13-23-37(40)38-29-35(25-27-41(38)66)31-15-5-1-6-16-31/h1-30H
InChIKeyWOBKIMKYWOGLNN-UHFFFAOYSA-N
MW830.94 g/mol
LogP6.79
Rot. Bonds8

About CID 174289350

CID 174289350 (PubChem CID 174289350) has the molecular formula C54H30B5N7 and a molecular weight of 830.94 g/mol.

Molecular Properties

Compound NameCID 174289350
PubChem CID174289350
Molecular FormulaC54H30B5N7
Molecular Weight830.94 g/mol
Exact Mass831.30
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc(-c5ccccc5)ccc43)n2)c([B])c1[B]
InChIInChI=1S/C54H30B5N7/c55-44-43(45(56)47(58)48(59)46(44)57)54-64-51(34-21-11-4-12-22-34)63-53(65-54)39-30-36(52-61-49(32-17-7-2-8-18-32)60-50(62-52)33-19-9-3-10-20-33)26-28-42(39)66-40-24-14-13-23-37(40)38-29-35(25-27-41(38)66)31-15-5-1-6-16-31/h1-30H
InChIKeyWOBKIMKYWOGLNN-UHFFFAOYSA-N
XLogP6.79
TPSA82.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.94
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 174289219
CID 174289219
CID 174101001
CID 174101001
4-[9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]benzonitrile
CID 137421119
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 137421138
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 137414597
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-isocyanophenyl]carbazole
CID 170664788
CID 174101045
CID 174101045
9-[2,4-bis(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazole
CID 137414472
9-[2-[4,6-bis(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-3-phenylcarbazole
CID 162710773
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylcarbazol-9-yl)phenyl]-9-phenylcarbazole
CID 155232535
9-[4-(3,5-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 138565238
3-(3,5-dimethylphenyl)-9-[4-[4-[3-(3,5-dimethylphenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 139504246

Frequently Asked Questions

What is the IUPAC name of CID 174289350?
The IUPAC name of CID 174289350 (CID 174289350) is not available.
What is the SMILES notation for CID 174289350?
The canonical SMILES for CID 174289350 is [B]c1c([B])c([B])c(-c2nc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc3-n3c4ccccc4c4cc(-c5ccccc5)ccc43)n2)c([B])c1[B].
What is the InChIKey of CID 174289350?
The InChIKey is WOBKIMKYWOGLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H30B5N7/c55-44-43(45(56)47(58)48(59)46(44)57)54-64-51(34-21-11-4-12-22-34)63-53(65-54)39-30-36(52-61-49(32-17-7-2-8-18-32)60-50(62-52)33-19-9-3-10-20-33)26-28-42(39)66-40-24-14-13-23-37(40)38-29-35(25-27-41(38)66)31-15-5-1-6-16-31/h1-30H.
What are the key properties of CID 174289350?
CID 174289350 has a molecular weight of 830.94 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174289350 is sourced from PubChem (CID 174289350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).