CID 158144962

C32H20BO2S2 — CID 158144962

IUPAC—
SMILESO[B]Oc1cc2ccccc2c2c1sc1ccccc12.c1ccc2c(c1)ccc1sc3ccccc3c12
InChIInChI=1S/C16H10BO2S.C16H10S/c18-17-19-13-9-10-5-1-2-6-11(10)15-12-7-3-4-8-14(12)20-16(13)15;1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15/h1-9,18H;1-10H
InChIKeyDRKOEZKMZMAUFR-UHFFFAOYSA-N
MW511.46 g/mol
LogP9.32
Rot. Bonds2

About CID 158144962

CID 158144962 (PubChem CID 158144962) has the molecular formula C32H20BO2S2 and a molecular weight of 511.46 g/mol.

Molecular Properties

Compound NameCID 158144962
PubChem CID158144962
Molecular FormulaC32H20BO2S2
Molecular Weight511.46 g/mol
Exact Mass511.10
IUPAC Name—
SMILESO[B]Oc1cc2ccccc2c2c1sc1ccccc12.c1ccc2c(c1)ccc1sc3ccccc3c12
InChIInChI=1S/C16H10BO2S.C16H10S/c18-17-19-13-9-10-5-1-2-6-11(10)15-12-7-3-4-8-14(12)20-16(13)15;1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15/h1-9,18H;1-10H
InChIKeyDRKOEZKMZMAUFR-UHFFFAOYSA-N
XLogP9.32
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.46
LogP ≤ 59.32
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

anthra[2,1-b][1]benzothiole;ethane;tris(naphtho[1,2-b][1]benzothiole);22-thiahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene;21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 157135839
N-chrysen-3-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170140492
CID 165069093
CID 165069093
3-(10-naphthalen-2-ylanthracen-9-yl)naphtho[2,1-b][1]benzothiole
CID 122415548
9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene;9-thiapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-11-ylboronic acid
CID 159933619
11-thia-28-azaheptacyclo[15.11.0.03,15.04,12.05,10.018,27.020,25]octacosa-1(17),2,4(12),5,7,9,13,15,18,20,22,24,26-tridecaene
CID 126621727
N,N-diphenyl-22-thiahexacyclo[12.11.0.02,11.03,8.015,23.016,21]pentacosa-1(14),2(11),3(8),4,6,9,12,15(23),16,18,20,24-dodecaen-6-amine
CID 164721928
N-dibenzothiophen-4-yl-N-phenylnaphtho[2,1-b][1]benzothiol-3-amine
CID 170040173
9,23-dithiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17,19,21-undecaene
CID 13284338
CID 160704822
CID 160704822
16-thiaheptacyclo[15.12.0.02,15.03,12.04,9.018,27.019,24]nonacosa-1(17),2(15),3(12),4,6,8,10,13,18(27),19,21,23,25,28-tetradecaene
CID 175478801
2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 155473967

Frequently Asked Questions

What is the IUPAC name of CID 158144962?
The IUPAC name of CID 158144962 (CID 158144962) is not available.
What is the SMILES notation for CID 158144962?
The canonical SMILES for CID 158144962 is O[B]Oc1cc2ccccc2c2c1sc1ccccc12.c1ccc2c(c1)ccc1sc3ccccc3c12.
What is the InChIKey of CID 158144962?
The InChIKey is DRKOEZKMZMAUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BO2S.C16H10S/c18-17-19-13-9-10-5-1-2-6-11(10)15-12-7-3-4-8-14(12)20-16(13)15;1-2-6-12-11(5-1)9-10-15-16(12)13-7-3-4-8-14(13)17-15/h1-9,18H;1-10H.
What are the key properties of CID 158144962?
CID 158144962 has a molecular weight of 511.46 g/mol, XLogP of 9.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158144962 is sourced from PubChem (CID 158144962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).