CID 174016369

C35H20BN2S2 — CID 174016369

IUPAC—
SMILESCc1cc(-c2cccc3c2[nH]c2c4ccccc4sc32)c2c(c1)-n1c3sc4ccccc4c3c3cccc(c31)[B]2
InChIInChI=1S/C35H20BN2S2/c1-18-16-24(19-10-6-12-23-31(19)37-32-21-9-3-5-15-28(21)39-34(23)32)30-26(17-18)38-33-22(11-7-13-25(33)36-30)29-20-8-2-4-14-27(20)40-35(29)38/h2-17,37H,1H3
InChIKeyRYRDPPAHVJPSJU-UHFFFAOYSA-N
MW543.51 g/mol
LogP8.79
Rot. Bonds1

About CID 174016369

CID 174016369 (PubChem CID 174016369) has the molecular formula C35H20BN2S2 and a molecular weight of 543.51 g/mol.

Molecular Properties

Compound NameCID 174016369
PubChem CID174016369
Molecular FormulaC35H20BN2S2
Molecular Weight543.51 g/mol
Exact Mass543.12
IUPAC Name—
SMILESCc1cc(-c2cccc3c2[nH]c2c4ccccc4sc32)c2c(c1)-n1c3sc4ccccc4c3c3cccc(c31)[B]2
InChIInChI=1S/C35H20BN2S2/c1-18-16-24(19-10-6-12-23-31(19)37-32-21-9-3-5-15-28(21)39-34(23)32)30-26(17-18)38-33-22(11-7-13-25(33)36-30)29-20-8-2-4-14-27(20)40-35(29)38/h2-17,37H,1H3
InChIKeyRYRDPPAHVJPSJU-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

CID 174014848
CID 174014848
CID 174016373
CID 174016373
CID 174017629
CID 174017629
CID 174018464
CID 174018464
CID 174018263
CID 174018263
CID 174017686
CID 174017686
CID 174132926
CID 174132926
CID 174017549
CID 174017549
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
CID 174017578
CID 174017578
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
10-dibenzothiophen-1-yl-11H-benzo[a]carbazole;molecular hydrogen
CID 142569776

Frequently Asked Questions

What is the IUPAC name of CID 174016369?
The IUPAC name of CID 174016369 (CID 174016369) is not available.
What is the SMILES notation for CID 174016369?
The canonical SMILES for CID 174016369 is Cc1cc(-c2cccc3c2[nH]c2c4ccccc4sc32)c2c(c1)-n1c3sc4ccccc4c3c3cccc(c31)[B]2.
What is the InChIKey of CID 174016369?
The InChIKey is RYRDPPAHVJPSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20BN2S2/c1-18-16-24(19-10-6-12-23-31(19)37-32-21-9-3-5-15-28(21)39-34(23)32)30-26(17-18)38-33-22(11-7-13-25(33)36-30)29-20-8-2-4-14-27(20)40-35(29)38/h2-17,37H,1H3.
What are the key properties of CID 174016369?
CID 174016369 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 174016369 is sourced from PubChem (CID 174016369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).