CID 177129415

C12H6BClO — CID 177129415

IUPAC—
SMILES[2H]c1c([2H])c(Cl)c2c(oc3c([2H])c([B])c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C12H6BClO/c13-7-4-5-8-11(6-7)15-10-3-1-2-9(14)12(8)10/h1-6H/i1D,2D,3D,4D,5D,6D
InChIKeySIFBWRXTJHBCQW-MZWXYZOWSA-N
MW218.48 g/mol
LogP3.03
Rot. Bonds

About CID 177129415

CID 177129415 (PubChem CID 177129415) has the molecular formula C12H6BClO and a molecular weight of 218.48 g/mol.

Molecular Properties

Compound NameCID 177129415
PubChem CID177129415
Molecular FormulaC12H6BClO
Molecular Weight218.48 g/mol
Exact Mass218.06
IUPAC Name—
SMILES[2H]c1c([2H])c(Cl)c2c(oc3c([2H])c([B])c([2H])c([2H])c32)c1[2H]
InChIInChI=1S/C12H6BClO/c13-7-4-5-8-11(6-7)15-10-3-1-2-9(14)12(8)10/h1-6H/i1D,2D,3D,4D,5D,6D
InChIKeySIFBWRXTJHBCQW-MZWXYZOWSA-N
XLogP3.03
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,5,6,7,11,12,16,18,19-nonadeuterio-17-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 166587468
4,5,6,7,11,12,16,18,19-nonadeuterio-17-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 170688279
CID 171457223
CID 171457223
4,5,6,7,11,12,16,18,19-nonadeuterio-17-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 166587579
4,5,6,7,11,12,16,18,19-nonadeuterio-17-[2,3,4,6-tetradeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 170688254
CID 170927124
CID 170927124
4,5,6,7,11,12,16,18,19-nonadeuterio-17-[2,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaene
CID 170688308
1,2,3,5,6,8,10,11-octadeuterio-9-[2,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
CID 164830970
2-(1,2,4,6,7,8-hexadeuterio-9-phenyldibenzofuran-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 177107261
1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 170663366
1,2,3,4,5,6,8,10,11-nonadeuterio-9-[2,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-1-yl]naphtho[2,1-b][1]benzofuran
CID 164831118
1,2,4,6,7,8-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 167405979

Frequently Asked Questions

What is the IUPAC name of CID 177129415?
The IUPAC name of CID 177129415 (CID 177129415) is not available.
What is the SMILES notation for CID 177129415?
The canonical SMILES for CID 177129415 is [2H]c1c([2H])c(Cl)c2c(oc3c([2H])c([B])c([2H])c([2H])c32)c1[2H].
What is the InChIKey of CID 177129415?
The InChIKey is SIFBWRXTJHBCQW-MZWXYZOWSA-N. The full InChI is InChI=1S/C12H6BClO/c13-7-4-5-8-11(6-7)15-10-3-1-2-9(14)12(8)10/h1-6H/i1D,2D,3D,4D,5D,6D.
What are the key properties of CID 177129415?
CID 177129415 has a molecular weight of 218.48 g/mol, XLogP of 3.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177129415 is sourced from PubChem (CID 177129415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).