CID 174016373

C35H20BN2OS — CID 174016373

IUPAC—
SMILESCc1cc(-c2cccc3c2[nH]c2oc4ccccc4c23)c2c(c1)-n1c3c(cccc3c3sc4ccccc4c31)[B]2
InChIInChI=1S/C35H20BN2OS/c1-18-16-24(19-10-6-11-22-29-20-8-2-4-14-27(20)39-35(29)37-31(19)22)30-26(17-18)38-32-23(12-7-13-25(32)36-30)34-33(38)21-9-3-5-15-28(21)40-34/h2-17,37H,1H3
InChIKeyALPDYILARSPFLO-UHFFFAOYSA-N
MW527.44 g/mol
LogP8.32
Rot. Bonds1

About CID 174016373

CID 174016373 (PubChem CID 174016373) has the molecular formula C35H20BN2OS and a molecular weight of 527.44 g/mol.

Molecular Properties

Compound NameCID 174016373
PubChem CID174016373
Molecular FormulaC35H20BN2OS
Molecular Weight527.44 g/mol
Exact Mass527.14
IUPAC Name—
SMILESCc1cc(-c2cccc3c2[nH]c2oc4ccccc4c23)c2c(c1)-n1c3c(cccc3c3sc4ccccc4c31)[B]2
InChIInChI=1S/C35H20BN2OS/c1-18-16-24(19-10-6-11-22-29-20-8-2-4-14-27(20)39-35(29)37-31(19)22)30-26(17-18)38-32-23(12-7-13-25(32)36-30)34-33(38)21-9-3-5-15-28(21)40-34/h2-17,37H,1H3
InChIKeyALPDYILARSPFLO-UHFFFAOYSA-N
XLogP8.32
TPSA33.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.44
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174014848
CID 174014848
CID 174016369
CID 174016369
CID 174018263
CID 174018263
CID 174018464
CID 174018464
CID 174018580
CID 174018580
CID 174017686
CID 174017686
19-(2,4,6-trimethylphenyl)-4-oxa-30-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.05,10.017,37.023,31.024,29.016,39.036,38]nonatriaconta-3(11),5,7,9,12(39),13,15,17(37),18,20,23(31),24,26,28,32,34,36(38)-heptadecaene
CID 174014595
CID 174018159
CID 174018159
CID 174016248
CID 174016248
CID 174017549
CID 174017549
26-methyl-9,23-dithia-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene
CID 164769935
CID 174017578
CID 174017578

Frequently Asked Questions

What is the IUPAC name of CID 174016373?
The IUPAC name of CID 174016373 (CID 174016373) is not available.
What is the SMILES notation for CID 174016373?
The canonical SMILES for CID 174016373 is Cc1cc(-c2cccc3c2[nH]c2oc4ccccc4c23)c2c(c1)-n1c3c(cccc3c3sc4ccccc4c31)[B]2.
What is the InChIKey of CID 174016373?
The InChIKey is ALPDYILARSPFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20BN2OS/c1-18-16-24(19-10-6-11-22-29-20-8-2-4-14-27(20)39-35(29)37-31(19)22)30-26(17-18)38-32-23(12-7-13-25(32)36-30)34-33(38)21-9-3-5-15-28(21)40-34/h2-17,37H,1H3.
What are the key properties of CID 174016373?
CID 174016373 has a molecular weight of 527.44 g/mol, XLogP of 8.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174016373 is sourced from PubChem (CID 174016373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).