CID 174090274

C40H21B2N3OS — CID 174090274

IUPAC—
SMILES[B]c1ccc([B])c2c(-c3ccccc3)nc(N3Oc4ccc5ccccc5c4-c4c3c3sc5ccccc5c3c3ccccc43)nc12
InChIInChI=1S/C40H21B2N3OS/c41-28-19-20-29(42)37-35(28)36(23-11-2-1-3-12-23)43-40(44-37)45-38-34(33-24-13-5-4-10-22(24)18-21-30(33)46-45)26-15-7-6-14-25(26)32-27-16-8-9-17-31(27)47-39(32)38/h1-21H
InChIKeyJZOAOINOFBLCPI-UHFFFAOYSA-N
MW613.32 g/mol
LogP8.67
Rot. Bonds2

About CID 174090274

CID 174090274 (PubChem CID 174090274) has the molecular formula C40H21B2N3OS and a molecular weight of 613.32 g/mol.

Molecular Properties

Compound NameCID 174090274
PubChem CID174090274
Molecular FormulaC40H21B2N3OS
Molecular Weight613.32 g/mol
Exact Mass613.16
IUPAC Name—
SMILES[B]c1ccc([B])c2c(-c3ccccc3)nc(N3Oc4ccc5ccccc5c4-c4c3c3sc5ccccc5c3c3ccccc43)nc12
InChIInChI=1S/C40H21B2N3OS/c41-28-19-20-29(42)37-35(28)36(23-11-2-1-3-12-23)43-40(44-37)45-38-34(33-24-13-5-4-10-22(24)18-21-30(33)46-45)26-15-7-6-14-25(26)32-27-16-8-9-17-31(27)47-39(32)38/h1-21H
InChIKeyJZOAOINOFBLCPI-UHFFFAOYSA-N
XLogP8.67
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.32
LogP ≤ 58.67
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

29-(4-phenylquinazolin-2-yl)-28-oxa-9-thia-29-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene
CID 170033183
26-deuterio-29-(4-phenylquinazolin-2-yl)-3,28-dithia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631756
CID 174090253
CID 174090253
28-(deuteriomethyl)-28-methyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631588
CID 174090323
CID 174090323
12-deuterio-28,28-dimethyl-29-(4-phenylquinazolin-2-yl)-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631752
14-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-3-thia-28,29-diazaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631689
29-[4-(2-deuteriophenyl)quinazolin-2-yl]-28,28-dimethyl-3-thia-29-azaheptacyclo[15.12.0.02,10.04,9.011,16.018,27.019,24]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631563
4-phenyl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 131980171
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
26-deuterio-28-phenyl-29-(4-phenylquinazolin-2-yl)-9-thia-29-aza-28-phosphaheptacyclo[15.12.0.02,10.03,8.011,16.018,27.019,24]nonacosa-1(17),2(10),3,5,7,11,13,15,18(27),19,21,23,25-tridecaene;methane
CID 159607402
28-phenyl-29-(4-phenylquinazolin-2-yl)-19-(trideuteriomethyl)-3-thia-29-aza-28-boraheptacyclo[15.12.0.02,10.04,9.011,16.018,27.021,26]nonacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 155631807

Frequently Asked Questions

What is the IUPAC name of CID 174090274?
The IUPAC name of CID 174090274 (CID 174090274) is not available.
What is the SMILES notation for CID 174090274?
The canonical SMILES for CID 174090274 is [B]c1ccc([B])c2c(-c3ccccc3)nc(N3Oc4ccc5ccccc5c4-c4c3c3sc5ccccc5c3c3ccccc43)nc12.
What is the InChIKey of CID 174090274?
The InChIKey is JZOAOINOFBLCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H21B2N3OS/c41-28-19-20-29(42)37-35(28)36(23-11-2-1-3-12-23)43-40(44-37)45-38-34(33-24-13-5-4-10-22(24)18-21-30(33)46-45)26-15-7-6-14-25(26)32-27-16-8-9-17-31(27)47-39(32)38/h1-21H.
What are the key properties of CID 174090274?
CID 174090274 has a molecular weight of 613.32 g/mol, XLogP of 8.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174090274 is sourced from PubChem (CID 174090274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).