CID 174062390

C43H20B5N3OS — CID 174062390

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccc(-c4cccc5sc6ccc7ccccc7c6c45)cc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)c([B])c1[B]
InChIInChI=1S/C43H20B5N3OS/c44-36-35(37(45)39(47)40(48)38(36)46)43-50-41(49-42(51-43)24-16-18-28-27-8-3-4-10-29(27)52-30(28)20-24)23-14-12-22(13-15-23)26-9-5-11-31-33(26)34-25-7-2-1-6-21(25)17-19-32(34)53-31/h1-20H
InChIKeyYTGQQQPADYVDKZ-UHFFFAOYSA-N
MW680.78 g/mol
LogP5.93
Rot. Bonds4

About CID 174062390

CID 174062390 (PubChem CID 174062390) has the molecular formula C43H20B5N3OS and a molecular weight of 680.78 g/mol.

Molecular Properties

Compound NameCID 174062390
PubChem CID174062390
Molecular FormulaC43H20B5N3OS
Molecular Weight680.78 g/mol
Exact Mass681.18
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2nc(-c3ccc(-c4cccc5sc6ccc7ccccc7c6c45)cc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)c([B])c1[B]
InChIInChI=1S/C43H20B5N3OS/c44-36-35(37(45)39(47)40(48)38(36)46)43-50-41(49-42(51-43)24-16-18-28-27-8-3-4-10-29(27)52-30(28)20-24)23-14-12-22(13-15-23)26-9-5-11-31-33(26)34-25-7-2-1-6-21(25)17-19-32(34)53-31/h1-20H
InChIKeyYTGQQQPADYVDKZ-UHFFFAOYSA-N
XLogP5.93
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.78
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-dibenzofuran-3-yl-4-naphtho[1,2-b][1]benzothiol-7-yl-6-phenyl-1,3,5-triazine
CID 162504545
5-dibenzofuran-3-yl-7-naphthalen-1-yl-12-thia-4,6-diazapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3(8),4,6,9,14,16,18,20-decaene
CID 154600953
2-(8-dibenzofuran-3-yldibenzothiophen-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 169059388
CID 174073499
CID 174073499
2-dibenzofuran-3-yl-4-dibenzothiophen-4-yl-6-[4-(19-thiapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-4-yl)phenyl]-1,3,5-triazine
CID 171051327
CID 178110464
CID 178110464
CID 174073326
CID 174073326
2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-naphtho[1,2-b][1]benzothiol-7-yl-1,3,5-triazine
CID 162696771
2-(3-dibenzofuran-3-yl-5-dibenzothiophen-1-ylphenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 163547459
2-(9-dibenzofuran-3-yldibenzofuran-1-yl)-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 167007548
2-dibenzofuran-3-yl-4-phenyl-6-[7-(3-phenylphenyl)dibenzothiophen-1-yl]-1,3,5-triazine
CID 171414981
11-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-10-dibenzothiophen-1-ylbenzo[a]carbazole
CID 142570657

Frequently Asked Questions

What is the IUPAC name of CID 174062390?
The IUPAC name of CID 174062390 (CID 174062390) is not available.
What is the SMILES notation for CID 174062390?
The canonical SMILES for CID 174062390 is [B]c1c([B])c([B])c(-c2nc(-c3ccc(-c4cccc5sc6ccc7ccccc7c6c45)cc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)c([B])c1[B].
What is the InChIKey of CID 174062390?
The InChIKey is YTGQQQPADYVDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H20B5N3OS/c44-36-35(37(45)39(47)40(48)38(36)46)43-50-41(49-42(51-43)24-16-18-28-27-8-3-4-10-29(27)52-30(28)20-24)23-14-12-22(13-15-23)26-9-5-11-31-33(26)34-25-7-2-1-6-21(25)17-19-32(34)53-31/h1-20H.
What are the key properties of CID 174062390?
CID 174062390 has a molecular weight of 680.78 g/mol, XLogP of 5.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174062390 is sourced from PubChem (CID 174062390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).