CID 174096068

C66H36B7N3 — CID 174096068

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3cccc(-c4ccccc4)c3)c([B])c([B])c1n2-c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccccc1
InChIInChI=1S/C66H36B7N3/c67-58-54(41-30-32-52-48(35-41)55-45(39-20-8-3-9-21-39)26-15-29-53(55)74(52)42-23-14-22-40(34-42)37-16-4-1-5-17-37)59(68)63(72)65-56(58)57-60(69)61(70)62(71)64(73)66(57)75(65)43-31-33-51-47(36-43)46-25-11-13-28-50(46)76(51)49-27-12-10-24-44(49)38-18-6-2-7-19-38/h1-36H
InChIKeyYNZLYOFVJZLLJZ-UHFFFAOYSA-N
MW946.72 g/mol
LogP9.20
Rot. Bonds7

About CID 174096068

CID 174096068 (PubChem CID 174096068) has the molecular formula C66H36B7N3 and a molecular weight of 946.72 g/mol.

Molecular Properties

Compound NameCID 174096068
PubChem CID174096068
Molecular FormulaC66H36B7N3
Molecular Weight946.72 g/mol
Exact Mass947.36
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3cccc(-c4ccccc4)c3)c([B])c([B])c1n2-c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccccc1
InChIInChI=1S/C66H36B7N3/c67-58-54(41-30-32-52-48(35-41)55-45(39-20-8-3-9-21-39)26-15-29-53(55)74(52)42-23-14-22-40(34-42)37-16-4-1-5-17-37)59(68)63(72)65-56(58)57-60(69)61(70)62(71)64(73)66(57)75(65)43-31-33-51-47(36-43)46-25-11-13-28-50(46)76(51)49-27-12-10-24-44(49)38-18-6-2-7-19-38/h1-36H
InChIKeyYNZLYOFVJZLLJZ-UHFFFAOYSA-N
XLogP9.20
TPSA14.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.72
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174095973
CID 174095973
CID 174096011
CID 174096011
CID 174096001
CID 174096001
CID 174096468
CID 174096468
CID 174096171
CID 174096171
CID 174096227
CID 174096227
CID 174096689
CID 174096689
CID 174095785
CID 174095785
5-phenyl-9-(3-phenylphenyl)-3-[4-[9-(2-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 139319609
CID 174096536
CID 174096536
CID 174095915
CID 174095915
CID 174096130
CID 174096130

Frequently Asked Questions

What is the IUPAC name of CID 174096068?
The IUPAC name of CID 174096068 (CID 174096068) is not available.
What is the SMILES notation for CID 174096068?
The canonical SMILES for CID 174096068 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3cccc(-c4ccccc4)c3)c([B])c([B])c1n2-c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccccc1.
What is the InChIKey of CID 174096068?
The InChIKey is YNZLYOFVJZLLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H36B7N3/c67-58-54(41-30-32-52-48(35-41)55-45(39-20-8-3-9-21-39)26-15-29-53(55)74(52)42-23-14-22-40(34-42)37-16-4-1-5-17-37)59(68)63(72)65-56(58)57-60(69)61(70)62(71)64(73)66(57)75(65)43-31-33-51-47(36-43)46-25-11-13-28-50(46)76(51)49-27-12-10-24-44(49)38-18-6-2-7-19-38/h1-36H.
What are the key properties of CID 174096068?
CID 174096068 has a molecular weight of 946.72 g/mol, XLogP of 9.20, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174096068 is sourced from PubChem (CID 174096068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).