CID 174096171

C60H33B7N2 — CID 174096171

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3ccc(-c4ccccc4)cc3-c3ccccc3)c([B])c([B])c1n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C60H33B7N2/c61-52-48(53(62)57(66)59-50(52)51-54(63)55(64)56(65)58(67)60(51)68(59)41-28-24-36(25-29-41)34-14-5-1-6-15-34)40-27-31-46-44(33-40)49-42(37-18-9-3-10-19-37)22-13-23-47(49)69(46)45-30-26-39(35-16-7-2-8-17-35)32-43(45)38-20-11-4-12-21-38/h1-33H
InChIKeyBJWZZIFDFNLDTC-UHFFFAOYSA-N
MW857.62 g/mol
LogP7.77
Rot. Bonds7

About CID 174096171

CID 174096171 (PubChem CID 174096171) has the molecular formula C60H33B7N2 and a molecular weight of 857.62 g/mol.

Molecular Properties

Compound NameCID 174096171
PubChem CID174096171
Molecular FormulaC60H33B7N2
Molecular Weight857.62 g/mol
Exact Mass858.33
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3ccc(-c4ccccc4)cc3-c3ccccc3)c([B])c([B])c1n2-c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C60H33B7N2/c61-52-48(53(62)57(66)59-50(52)51-54(63)55(64)56(65)58(67)60(51)68(59)41-28-24-36(25-29-41)34-14-5-1-6-15-34)40-27-31-46-44(33-40)49-42(37-18-9-3-10-19-37)22-13-23-47(49)69(46)45-30-26-39(35-16-7-2-8-17-35)32-43(45)38-20-11-4-12-21-38/h1-33H
InChIKeyBJWZZIFDFNLDTC-UHFFFAOYSA-N
XLogP7.77
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.62
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 174096011
CID 174096011
CID 174096001
CID 174096001
CID 174096468
CID 174096468
CID 174096068
CID 174096068
CID 174096536
CID 174096536
CID 174096689
CID 174096689
CID 174096142
CID 174096142
CID 174095973
CID 174095973
CID 174095785
CID 174095785
CID 174096130
CID 174096130
CID 174096227
CID 174096227
3-[9-(2,4-diphenylphenyl)carbazol-3-yl]-5-phenyl-9-(4-phenylphenyl)carbazole
CID 139319655

Frequently Asked Questions

What is the IUPAC name of CID 174096171?
The IUPAC name of CID 174096171 (CID 174096171) is not available.
What is the SMILES notation for CID 174096171?
The canonical SMILES for CID 174096171 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3ccc(-c4ccccc4)cc3-c3ccccc3)c([B])c([B])c1n2-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of CID 174096171?
The InChIKey is BJWZZIFDFNLDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H33B7N2/c61-52-48(53(62)57(66)59-50(52)51-54(63)55(64)56(65)58(67)60(51)68(59)41-28-24-36(25-29-41)34-14-5-1-6-15-34)40-27-31-46-44(33-40)49-42(37-18-9-3-10-19-37)22-13-23-47(49)69(46)45-30-26-39(35-16-7-2-8-17-35)32-43(45)38-20-11-4-12-21-38/h1-33H.
What are the key properties of CID 174096171?
CID 174096171 has a molecular weight of 857.62 g/mol, XLogP of 7.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174096171 is sourced from PubChem (CID 174096171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).