CID 58536384

C34H23BNO2S — CID 58536384

IUPAC—
SMILESO[B]Oc1ccc2c(c1)c1cc(-c3ccc(-c4ccc(-c5ccccc5)s4)cc3)ccc1n2-c1ccccc1
InChIInChI=1S/C34H23BNO2S/c37-35-38-28-16-18-32-30(22-28)29-21-26(15-17-31(29)36(32)27-9-5-2-6-10-27)23-11-13-25(14-12-23)34-20-19-33(39-34)24-7-3-1-4-8-24/h1-22,37H
InChIKeyXIXLKKOJOXJWGG-UHFFFAOYSA-N
MW520.44 g/mol
LogP8.75
Rot. Bonds6

About CID 58536384

CID 58536384 (PubChem CID 58536384) has the molecular formula C34H23BNO2S and a molecular weight of 520.44 g/mol.

Molecular Properties

Compound NameCID 58536384
PubChem CID58536384
Molecular FormulaC34H23BNO2S
Molecular Weight520.44 g/mol
Exact Mass520.15
IUPAC Name—
SMILESO[B]Oc1ccc2c(c1)c1cc(-c3ccc(-c4ccc(-c5ccccc5)s4)cc3)ccc1n2-c1ccccc1
InChIInChI=1S/C34H23BNO2S/c37-35-38-28-16-18-32-30(22-28)29-21-26(15-17-31(29)36(32)27-9-5-2-6-10-27)23-11-13-25(14-12-23)34-20-19-33(39-34)24-7-3-1-4-8-24/h1-22,37H
InChIKeyXIXLKKOJOXJWGG-UHFFFAOYSA-N
XLogP8.75
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.44
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-phenyl-1-N-[4-[9-phenyl-6-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]phenyl]-4-N,4-N-bis[4-(N-[4-[9-phenyl-6-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]phenyl]anilino)phenyl]benzene-1,4-diamine
CID 118402477
CID 162206730
CID 162206730
9-(4-phenylphenyl)-3-[4-[5-[5-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]carbazole
CID 177093533
CID 167347929
CID 167347929
4-phenyl-N-(4-phenylphenyl)-N-[4-[6-(5-phenylthiophen-2-yl)-9-[3-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]phenyl]aniline
CID 58281727
9-phenyl-3-(3-phenylphenyl)-6-[4-[9-phenyl-6-(3-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 129054646
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 158399670
N-(4-carbazol-9-ylphenyl)-N-phenyl-4-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]aniline
CID 71038551
3-(4-methylphenyl)-6,9-diphenylcarbazole
CID 90290564
3-(4-chlorophenyl)-6-(5-phenylthiophen-2-yl)-9-[3-(5-phenylthiophen-2-yl)phenyl]carbazole;ethane
CID 143802874
3,6-bis(9-phenylcarbazol-3-yl)-9-(5-phenylthiophen-2-yl)carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)-6-[9-[4-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]carbazole
CID 161117587
4-phenyl-N-(4-phenylphenyl)-N-[4-[9-[3-(5-phenylthiophen-2-yl)phenyl]carbazol-3-yl]phenyl]aniline
CID 58281754

Frequently Asked Questions

What is the IUPAC name of CID 58536384?
The IUPAC name of CID 58536384 (CID 58536384) is not available.
What is the SMILES notation for CID 58536384?
The canonical SMILES for CID 58536384 is O[B]Oc1ccc2c(c1)c1cc(-c3ccc(-c4ccc(-c5ccccc5)s4)cc3)ccc1n2-c1ccccc1.
What is the InChIKey of CID 58536384?
The InChIKey is XIXLKKOJOXJWGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23BNO2S/c37-35-38-28-16-18-32-30(22-28)29-21-26(15-17-31(29)36(32)27-9-5-2-6-10-27)23-11-13-25(14-12-23)34-20-19-33(39-34)24-7-3-1-4-8-24/h1-22,37H.
What are the key properties of CID 58536384?
CID 58536384 has a molecular weight of 520.44 g/mol, XLogP of 8.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58536384 is sourced from PubChem (CID 58536384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).