CID 174014848

C35H20BN2S2 — CID 174014848

IUPAC—
SMILESCc1cc(-c2cccc3c2[nH]c2sc4ccccc4c23)c2c(c1)-n1c3sc4ccccc4c3c3cccc(c31)[B]2
InChIInChI=1S/C35H20BN2S2/c1-18-16-24(19-10-6-11-22-29-20-8-2-4-14-27(20)39-34(29)37-32(19)22)31-26(17-18)38-33-23(12-7-13-25(33)36-31)30-21-9-3-5-15-28(21)40-35(30)38/h2-17,37H,1H3
InChIKeyJTPQCAWKUVWVNT-UHFFFAOYSA-N
MW543.51 g/mol
LogP8.79
Rot. Bonds1

About CID 174014848

CID 174014848 (PubChem CID 174014848) has the molecular formula C35H20BN2S2 and a molecular weight of 543.51 g/mol.

Molecular Properties

Compound NameCID 174014848
PubChem CID174014848
Molecular FormulaC35H20BN2S2
Molecular Weight543.51 g/mol
Exact Mass543.12
IUPAC Name—
SMILESCc1cc(-c2cccc3c2[nH]c2sc4ccccc4c23)c2c(c1)-n1c3sc4ccccc4c3c3cccc(c31)[B]2
InChIInChI=1S/C35H20BN2S2/c1-18-16-24(19-10-6-11-22-29-20-8-2-4-14-27(20)39-34(29)37-32(19)22)31-26(17-18)38-33-23(12-7-13-25(33)36-31)30-21-9-3-5-15-28(21)40-35(30)38/h2-17,37H,1H3
InChIKeyJTPQCAWKUVWVNT-UHFFFAOYSA-N
XLogP8.79
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.51
LogP ≤ 58.79
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

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CID 174132926
18-(9,9-dimethylfluoren-2-yl)-31-methyl-4-thia-2,18-diaza-17-boranonacyclo[15.15.1.12,12.03,11.05,10.019,28.022,27.029,33.016,34]tetratriaconta-1(32),3(11),5,7,9,12,14,16(34),19(28),20,22,24,26,29(33),30-pentadecaene
CID 174014668
19-methyl-10-oxa-24-thia-2,22-diaza-1-boraundecacyclo[19.15.1.12,12.122,32.03,11.04,9.017,37.023,31.025,30.016,39.036,38]nonatriaconta-3(11),4,6,8,12(39),13,15,17(37),18,20,23(31),25,27,29,32,34,36(38)-heptadecaene
CID 174016374
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CID 174017578
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CID 174017629

Frequently Asked Questions

What is the IUPAC name of CID 174014848?
The IUPAC name of CID 174014848 (CID 174014848) is not available.
What is the SMILES notation for CID 174014848?
The canonical SMILES for CID 174014848 is Cc1cc(-c2cccc3c2[nH]c2sc4ccccc4c23)c2c(c1)-n1c3sc4ccccc4c3c3cccc(c31)[B]2.
What is the InChIKey of CID 174014848?
The InChIKey is JTPQCAWKUVWVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20BN2S2/c1-18-16-24(19-10-6-11-22-29-20-8-2-4-14-27(20)39-34(29)37-32(19)22)31-26(17-18)38-33-23(12-7-13-25(33)36-31)30-21-9-3-5-15-28(21)40-35(30)38/h2-17,37H,1H3.
What are the key properties of CID 174014848?
CID 174014848 has a molecular weight of 543.51 g/mol, XLogP of 8.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174014848 is sourced from PubChem (CID 174014848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).