CID 174096976

C54H27B7N2S — CID 174096976

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3cccc(-c5ccccc5)c3n4-c3ccc(-c4ccccc4)cc3)c([B])c([B])c1n2-c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C54H27B7N2S/c55-45-42(46(56)50(60)53-43(45)44-47(57)48(58)49(59)51(61)54(44)63(53)33-23-24-36-35-14-7-8-17-40(35)64-41(36)27-33)31-20-25-39-38(26-31)37-16-9-15-34(30-12-5-2-6-13-30)52(37)62(39)32-21-18-29(19-22-32)28-10-3-1-4-11-28/h1-27H
InChIKeyRHMPDAMUZHXLHC-UHFFFAOYSA-N
MW811.58 g/mol
LogP6.81
Rot. Bonds5

About CID 174096976

CID 174096976 (PubChem CID 174096976) has the molecular formula C54H27B7N2S and a molecular weight of 811.58 g/mol.

Molecular Properties

Compound NameCID 174096976
PubChem CID174096976
Molecular FormulaC54H27B7N2S
Molecular Weight811.58 g/mol
Exact Mass812.25
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3cccc(-c5ccccc5)c3n4-c3ccc(-c4ccccc4)cc3)c([B])c([B])c1n2-c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C54H27B7N2S/c55-45-42(46(56)50(60)53-43(45)44-47(57)48(58)49(59)51(61)54(44)63(53)33-23-24-36-35-14-7-8-17-40(35)64-41(36)27-33)31-20-25-39-38(26-31)37-16-9-15-34(30-12-5-2-6-13-30)52(37)62(39)32-21-18-29(19-22-32)28-10-3-1-4-11-28/h1-27H
InChIKeyRHMPDAMUZHXLHC-UHFFFAOYSA-N
XLogP6.81
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.58
LogP ≤ 56.81
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 174096130
CID 174096130
CID 174095785
CID 174095785
CID 174095857
CID 174095857
CID 174096232
CID 174096232
CID 174095799
CID 174095799
CID 174096142
CID 174096142
CID 174096001
CID 174096001
CID 174096468
CID 174096468
CID 174096536
CID 174096536
CID 174095915
CID 174095915
CID 174095973
CID 174095973
CID 174096689
CID 174096689

Frequently Asked Questions

What is the IUPAC name of CID 174096976?
The IUPAC name of CID 174096976 (CID 174096976) is not available.
What is the SMILES notation for CID 174096976?
The canonical SMILES for CID 174096976 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3cccc(-c5ccccc5)c3n4-c3ccc(-c4ccccc4)cc3)c([B])c([B])c1n2-c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of CID 174096976?
The InChIKey is RHMPDAMUZHXLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H27B7N2S/c55-45-42(46(56)50(60)53-43(45)44-47(57)48(58)49(59)51(61)54(44)63(53)33-23-24-36-35-14-7-8-17-40(35)64-41(36)27-33)31-20-25-39-38(26-31)37-16-9-15-34(30-12-5-2-6-13-30)52(37)62(39)32-21-18-29(19-22-32)28-10-3-1-4-11-28/h1-27H.
What are the key properties of CID 174096976?
CID 174096976 has a molecular weight of 811.58 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174096976 is sourced from PubChem (CID 174096976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).