CID 174096689

C54H24B12N2 — CID 174096689

IUPAC—
SMILES[B]c1c([B])c([B])c(-c2cccc3c2c2cc(-c4c([B])c([B])c5c(c4[B])c4c([B])c([B])c([B])c([B])c4n5-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)ccc2n3-c2ccccc2)c([B])c1[B]
InChIInChI=1S/C54H24B12N2/c55-41-36(29-20-23-34-33(24-29)37-32(38-43(57)46(60)49(63)47(61)44(38)58)12-7-13-35(37)67(34)30-10-5-2-6-11-30)42(56)51(65)53-39(41)40-45(59)48(62)50(64)52(66)54(40)68(53)31-21-18-28(19-22-31)27-16-14-26(15-17-27)25-8-3-1-4-9-25/h1-24H
InChIKeyVVXPZRHNCNGETG-UHFFFAOYSA-N
MW830.54 g/mol
LogP0.07
Rot. Bonds6

About CID 174096689

CID 174096689 (PubChem CID 174096689) has the molecular formula C54H24B12N2 and a molecular weight of 830.54 g/mol.

Molecular Properties

Compound NameCID 174096689
PubChem CID174096689
Molecular FormulaC54H24B12N2
Molecular Weight830.54 g/mol
Exact Mass832.31
IUPAC Name—
SMILES[B]c1c([B])c([B])c(-c2cccc3c2c2cc(-c4c([B])c([B])c5c(c4[B])c4c([B])c([B])c([B])c([B])c4n5-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)ccc2n3-c2ccccc2)c([B])c1[B]
InChIInChI=1S/C54H24B12N2/c55-41-36(29-20-23-34-33(24-29)37-32(38-43(57)46(60)49(63)47(61)44(38)58)12-7-13-35(37)67(34)30-10-5-2-6-11-30)42(56)51(65)53-39(41)40-45(59)48(62)50(64)52(66)54(40)68(53)31-21-18-28(19-22-31)27-16-14-26(15-17-27)25-8-3-1-4-9-25/h1-24H
InChIKeyVVXPZRHNCNGETG-UHFFFAOYSA-N
XLogP0.07
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500830.54
LogP ≤ 50.07
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 174096536
CID 174096536
CID 174096011
CID 174096011
CID 174096171
CID 174096171
CID 174096068
CID 174096068
CID 174096130
CID 174096130
CID 174095915
CID 174095915
CID 174095785
CID 174095785
CID 174095973
CID 174095973
CID 174096227
CID 174096227
CID 174096142
CID 174096142

Frequently Asked Questions

What is the IUPAC name of CID 174096689?
The IUPAC name of CID 174096689 (CID 174096689) is not available.
What is the SMILES notation for CID 174096689?
The canonical SMILES for CID 174096689 is [B]c1c([B])c([B])c(-c2cccc3c2c2cc(-c4c([B])c([B])c5c(c4[B])c4c([B])c([B])c([B])c([B])c4n5-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)ccc2n3-c2ccccc2)c([B])c1[B].
What is the InChIKey of CID 174096689?
The InChIKey is VVXPZRHNCNGETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H24B12N2/c55-41-36(29-20-23-34-33(24-29)37-32(38-43(57)46(60)49(63)47(61)44(38)58)12-7-13-35(37)67(34)30-10-5-2-6-11-30)42(56)51(65)53-39(41)40-45(59)48(62)50(64)52(66)54(40)68(53)31-21-18-28(19-22-31)27-16-14-26(15-17-27)25-8-3-1-4-9-25/h1-24H.
What are the key properties of CID 174096689?
CID 174096689 has a molecular weight of 830.54 g/mol, XLogP of 0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174096689 is sourced from PubChem (CID 174096689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).