CID 160737271

C42H44BClO4 — CID 160737271

IUPAC—
SMILESCC1(C)OB(c2ccc3c(c2)oc2cccc(-c4ccccc4)c23)OC1(C)C.Clc1ccc2c(c1)oc1cccc(-c3ccccc3)c12.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/C24H23BO3.C18H11ClO.5H2/c1-23(2)24(3,4)28-25(27-23)17-13-14-19-21(15-17)26-20-12-8-11-18(22(19)20)16-9-6-5-7-10-16;19-13-9-10-15-17(11-13)20-16-8-4-7-14(18(15)16)12-5-2-1-3-6-12;;;;;/h5-15H,1-4H3;1-11H;5*1H/i;;4*1+2T;1+2
InChIKeyRVCVGWPFDQTIMN-XREVDEDMSA-N
MW677.15 g/mol
LogP12.69
Rot. Bonds3

About CID 160737271

CID 160737271 (PubChem CID 160737271) has the molecular formula C42H44BClO4 and a molecular weight of 677.15 g/mol.

Molecular Properties

Compound NameCID 160737271
PubChem CID160737271
Molecular FormulaC42H44BClO4
Molecular Weight677.15 g/mol
Exact Mass676.38
IUPAC Name—
SMILESCC1(C)OB(c2ccc3c(c2)oc2cccc(-c4ccccc4)c23)OC1(C)C.Clc1ccc2c(c1)oc1cccc(-c3ccccc3)c12.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H]
InChIInChI=1S/C24H23BO3.C18H11ClO.5H2/c1-23(2)24(3,4)28-25(27-23)17-13-14-19-21(15-17)26-20-12-8-11-18(22(19)20)16-9-6-5-7-10-16;19-13-9-10-15-17(11-13)20-16-8-4-7-14(18(15)16)12-5-2-1-3-6-12;;;;;/h5-15H,1-4H3;1-11H;5*1H/i;;4*1+2T;1+2
InChIKeyRVCVGWPFDQTIMN-XREVDEDMSA-N
XLogP12.69
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.15
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[9-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174110681
9-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)carbazole;9-[4-phenyl-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazin-2-yl]carbazole;4,4,5,5-tetramethyl-2-(9-phenyldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 160743240
4,4,5,5-tetramethyl-2-(3-naphtho[2,3-b][1]benzofuran-1-ylphenyl)-1,3,2-dioxaborolane
CID 166501631
4,4,5,5-tetramethyl-2-(9-naphtho[3,2-b][1]benzofuran-11-yldibenzofuran-3-yl)-1,3,2-dioxaborolane
CID 147449169
4,4,5,5-tetramethyl-2-[3-(2-phenylphenyl)phenyl]-1,3,2-dioxaborolane
CID 142728939
9-[3-[4-phenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-1-yl]-1,3,5-triazin-2-yl]phenyl]carbazole
CID 147372231
2-[4-[1-(1-dibenzofuran-1-yldibenzofuran-4-yl)dibenzofuran-4-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 161002794
2-(8-chlorodibenzofuran-3-yl)-4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazine;2-dibenzofuran-2-yl-4-phenyl-6-[8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine;methane
CID 162009781
2-(3-chloro-7-phenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 174098358
2-(3-chloronaphtho[3,2-b][1]benzofuran-11-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162703708
2,4-diphenyl-6-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-3-yl]-1,3,5-triazine
CID 166009424
4,4,5,5-tetramethyl-2-(2-naphthalen-1-yl-3-phenyl-1-benzofuran-6-yl)-1,3,2-dioxaborolane
CID 177271918

Frequently Asked Questions

What is the IUPAC name of CID 160737271?
The IUPAC name of CID 160737271 (CID 160737271) is not available.
What is the SMILES notation for CID 160737271?
The canonical SMILES for CID 160737271 is CC1(C)OB(c2ccc3c(c2)oc2cccc(-c4ccccc4)c23)OC1(C)C.Clc1ccc2c(c1)oc1cccc(-c3ccccc3)c12.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[H][3H].
What is the InChIKey of CID 160737271?
The InChIKey is RVCVGWPFDQTIMN-XREVDEDMSA-N. The full InChI is InChI=1S/C24H23BO3.C18H11ClO.5H2/c1-23(2)24(3,4)28-25(27-23)17-13-14-19-21(15-17)26-20-12-8-11-18(22(19)20)16-9-6-5-7-10-16;19-13-9-10-15-17(11-13)20-16-8-4-7-14(18(15)16)12-5-2-1-3-6-12;;;;;/h5-15H,1-4H3;1-11H;5*1H/i;;4*1+2T;1+2.
What are the key properties of CID 160737271?
CID 160737271 has a molecular weight of 677.15 g/mol, XLogP of 12.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160737271 is sourced from PubChem (CID 160737271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).