CID 140790246

C34H23BN3O2 — CID 140790246

IUPAC—
SMILESO[B]Oc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3ccccn3)cc(-c3ccccn3)c2)cc1
InChIInChI=1S/C34H23BN3O2/c39-35-40-28-15-16-34-30(22-28)29-7-1-2-10-33(29)38(34)27-13-11-23(12-14-27)24-19-25(31-8-3-5-17-36-31)21-26(20-24)32-9-4-6-18-37-32/h1-22,39H
InChIKeySKEKKRFUKQTOLB-UHFFFAOYSA-N
MW516.39 g/mol
LogP7.48
Rot. Bonds6

About CID 140790246

CID 140790246 (PubChem CID 140790246) has the molecular formula C34H23BN3O2 and a molecular weight of 516.39 g/mol.

Molecular Properties

Compound NameCID 140790246
PubChem CID140790246
Molecular FormulaC34H23BN3O2
Molecular Weight516.39 g/mol
Exact Mass516.19
IUPAC Name—
SMILESO[B]Oc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3ccccn3)cc(-c3ccccn3)c2)cc1
InChIInChI=1S/C34H23BN3O2/c39-35-40-28-15-16-34-30(22-28)29-7-1-2-10-33(29)38(34)27-13-11-23(12-14-27)24-19-25(31-8-3-5-17-36-31)21-26(20-24)32-9-4-6-18-37-32/h1-22,39H
InChIKeySKEKKRFUKQTOLB-UHFFFAOYSA-N
XLogP7.48
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.39
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 167347929
CID 167347929
2-bromo-9-[4-(3,5-dipyridin-2-ylphenyl)phenyl]carbazole
CID 118587038
3-(9-phenylcarbazol-3-yl)-9-(4-pyridin-2-ylphenyl)carbazole
CID 118967167
3-carbazol-9-yl-9-(3-carbazol-9-yl-5-pyridin-2-ylphenyl)carbazole
CID 155770026
9-phenyl-3-[3-[3-(3-pyridin-2-ylphenyl)phenyl]phenyl]carbazole
CID 153423283
CID 162206730
CID 162206730
9-phenyl-2-[3-(9-phenylcarbazol-3-yl)-5-[4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)phenyl]phenyl]carbazole
CID 118289395
1-bromo-9-[4-(3,5-dipyridin-2-ylphenyl)phenyl]carbazole
CID 118586942
9-[4-[2-[4-[4-[4-(4-carbazol-9-ylphenyl)-6-(4-pyridin-2-ylphenyl)pyrimidin-2-yl]phenyl]phenyl]-6-(4-pyridin-2-ylphenyl)pyrimidin-4-yl]phenyl]carbazole
CID 88557862
9-(3-carbazol-9-ylphenyl)-3-(3-pyridin-2-ylphenyl)carbazole
CID 71277989
[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-diphenyl-(4-pyridin-2-ylphenyl)silane
CID 132545707
CID 167347604
CID 167347604

Frequently Asked Questions

What is the IUPAC name of CID 140790246?
The IUPAC name of CID 140790246 (CID 140790246) is not available.
What is the SMILES notation for CID 140790246?
The canonical SMILES for CID 140790246 is O[B]Oc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cc(-c3ccccn3)cc(-c3ccccn3)c2)cc1.
What is the InChIKey of CID 140790246?
The InChIKey is SKEKKRFUKQTOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23BN3O2/c39-35-40-28-15-16-34-30(22-28)29-7-1-2-10-33(29)38(34)27-13-11-23(12-14-27)24-19-25(31-8-3-5-17-36-31)21-26(20-24)32-9-4-6-18-37-32/h1-22,39H.
What are the key properties of CID 140790246?
CID 140790246 has a molecular weight of 516.39 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140790246 is sourced from PubChem (CID 140790246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).