CID 174096536

C60H33B7N2 — CID 174096536

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3c(-c5ccccc5-c5ccccc5)cccc3n4-c3ccc(-c4ccccc4)cc3)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)69(59)41-30-25-37(26-31-41)35-15-6-2-7-16-35)39-27-32-46-45(33-39)49-44(43-20-11-10-19-42(43)38-17-8-3-9-18-38)21-12-22-47(49)68(46)40-28-23-36(24-29-40)34-13-4-1-5-14-34/h1-33H
InChIKeyJNJLVFPACQBQCH-UHFFFAOYSA-N
MW857.62 g/mol
LogP7.77
Rot. Bonds7

About CID 174096536

CID 174096536 (PubChem CID 174096536) has the molecular formula C60H33B7N2 and a molecular weight of 857.62 g/mol.

Molecular Properties

Compound NameCID 174096536
PubChem CID174096536
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-c5ccccc5)cccc3n4-c3ccc(-c4ccccc4)cc3)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)69(59)41-30-25-37(26-31-41)35-15-6-2-7-16-35)39-27-32-46-45(33-39)49-44(43-20-11-10-19-42(43)38-17-8-3-9-18-38)21-12-22-47(49)68(46)40-28-23-36(24-29-40)34-13-4-1-5-14-34/h1-33H
InChIKeyJNJLVFPACQBQCH-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 174096001
CID 174096001
CID 174096468
CID 174096468
CID 174096689
CID 174096689
CID 174096011
CID 174096011
CID 174096171
CID 174096171
CID 174096130
CID 174096130
CID 174095785
CID 174095785
CID 174096068
CID 174096068
CID 174096142
CID 174096142
CID 174095973
CID 174095973
CID 174096227
CID 174096227
CID 174095915
CID 174095915

Frequently Asked Questions

What is the IUPAC name of CID 174096536?
The IUPAC name of CID 174096536 (CID 174096536) is not available.
What is the SMILES notation for CID 174096536?
The canonical SMILES for CID 174096536 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3c(-c5ccccc5-c5ccccc5)cccc3n4-c3ccc(-c4ccccc4)cc3)c([B])c([B])c1n2-c1ccc(-c2ccccc2)cc1.
What is the InChIKey of CID 174096536?
The InChIKey is JNJLVFPACQBQCH-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)69(59)41-30-25-37(26-31-41)35-15-6-2-7-16-35)39-27-32-46-45(33-39)49-44(43-20-11-10-19-42(43)38-17-8-3-9-18-38)21-12-22-47(49)68(46)40-28-23-36(24-29-40)34-13-4-1-5-14-34/h1-33H.
What are the key properties of CID 174096536?
CID 174096536 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 174096536 is sourced from PubChem (CID 174096536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).