CID 145306738

C36H21BN2S — CID 145306738

IUPAC—
SMILES[B]c1cc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)cc2c1sc1ccccc12
InChIInChI=1S/C36H21BN2S/c37-30-19-23(18-29-26-14-6-9-17-35(26)40-36(29)30)39-32-16-8-5-13-25(32)28-20-27-24-12-4-7-15-31(24)38(33(27)21-34(28)39)22-10-2-1-3-11-22/h1-21H
InChIKeyHXSVWXSMUJUSLL-UHFFFAOYSA-N
MW524.46 g/mol
LogP9.04
Rot. Bonds2

About CID 145306738

CID 145306738 (PubChem CID 145306738) has the molecular formula C36H21BN2S and a molecular weight of 524.46 g/mol.

Molecular Properties

Compound NameCID 145306738
PubChem CID145306738
Molecular FormulaC36H21BN2S
Molecular Weight524.46 g/mol
Exact Mass524.15
IUPAC Name—
SMILES[B]c1cc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)cc2c1sc1ccccc12
InChIInChI=1S/C36H21BN2S/c37-30-19-23(18-29-26-14-6-9-17-35(26)40-36(29)30)39-32-16-8-5-13-25(32)28-20-27-24-12-4-7-15-31(24)38(33(27)21-34(28)39)22-10-2-1-3-11-22/h1-21H
InChIKeyHXSVWXSMUJUSLL-UHFFFAOYSA-N
XLogP9.04
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.46
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-dibenzothiophen-4-yl-7-phenylindolo[2,3-b]carbazole
CID 90225193
7-(9-phenylcarbazol-3-yl)-[1]benzothiolo[2,3-b]carbazole
CID 89472332
5-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]dibenzothiophen-2-yl]-7-phenylindolo[2,3-b]carbazole
CID 130265782
dibenzothiophene;9-phenylcarbazole
CID 142415981
2-dibenzothiophen-2-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 166009400
(2-carbazol-9-yldibenzothiophen-4-yl)boronic acid
CID 140799194
3-dibenzothiophen-2-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 166009509
10-(5,7-diphenylindolo[2,3-b]carbazol-2-yl)-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 134223312
CID 152782904
CID 152782904
7-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 118503110
2-carbazol-9-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 118504684
7-dibenzothiophen-2-yl-5-(3,5-diphenylphenyl)indolo[2,3-b]carbazole
CID 170111743

Frequently Asked Questions

What is the IUPAC name of CID 145306738?
The IUPAC name of CID 145306738 (CID 145306738) is not available.
What is the SMILES notation for CID 145306738?
The canonical SMILES for CID 145306738 is [B]c1cc(-n2c3ccccc3c3cc4c5ccccc5n(-c5ccccc5)c4cc32)cc2c1sc1ccccc12.
What is the InChIKey of CID 145306738?
The InChIKey is HXSVWXSMUJUSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21BN2S/c37-30-19-23(18-29-26-14-6-9-17-35(26)40-36(29)30)39-32-16-8-5-13-25(32)28-20-27-24-12-4-7-15-31(24)38(33(27)21-34(28)39)22-10-2-1-3-11-22/h1-21H.
What are the key properties of CID 145306738?
CID 145306738 has a molecular weight of 524.46 g/mol, XLogP of 9.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145306738 is sourced from PubChem (CID 145306738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).