CID 174096011

C54H29B7N2 — CID 174096011

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3ccc(-c4ccccc4)cc3)c([B])c([B])c1n2-c1ccccc1-c1ccccc1
InChIInChI=1S/C54H29B7N2/c55-46-42(47(56)51(60)53-44(46)45-48(57)49(58)50(59)52(61)54(45)63(53)39-21-11-10-19-36(39)32-15-6-2-7-16-32)34-25-28-40-38(29-34)43-37(33-17-8-3-9-18-33)20-12-22-41(43)62(40)35-26-23-31(24-27-35)30-13-4-1-5-14-30/h1-29H
InChIKeyKQEBVEAOTILLGO-UHFFFAOYSA-N
MW781.52 g/mol
LogP6.11
Rot. Bonds6

About CID 174096011

CID 174096011 (PubChem CID 174096011) has the molecular formula C54H29B7N2 and a molecular weight of 781.52 g/mol.

Molecular Properties

Compound NameCID 174096011
PubChem CID174096011
Molecular FormulaC54H29B7N2
Molecular Weight781.52 g/mol
Exact Mass782.30
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3ccc(-c4ccccc4)cc3)c([B])c([B])c1n2-c1ccccc1-c1ccccc1
InChIInChI=1S/C54H29B7N2/c55-46-42(47(56)51(60)53-44(46)45-48(57)49(58)50(59)52(61)54(45)63(53)39-21-11-10-19-36(39)32-15-6-2-7-16-32)34-25-28-40-38(29-34)43-37(33-17-8-3-9-18-33)20-12-22-41(43)62(40)35-26-23-31(24-27-35)30-13-4-1-5-14-30/h1-29H
InChIKeyKQEBVEAOTILLGO-UHFFFAOYSA-N
XLogP6.11
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.52
LogP ≤ 56.11
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 174096171
CID 174096171
CID 174096536
CID 174096536
CID 174096689
CID 174096689
CID 174096068
CID 174096068
CID 174096227
CID 174096227
CID 174095785
CID 174095785
CID 174095995
CID 174095995
CID 174096142
CID 174096142
CID 174095973
CID 174095973
CID 174096130
CID 174096130

Frequently Asked Questions

What is the IUPAC name of CID 174096011?
The IUPAC name of CID 174096011 (CID 174096011) is not available.
What is the SMILES notation for CID 174096011?
The canonical SMILES for CID 174096011 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3c(-c5ccccc5)cccc3n4-c3ccc(-c4ccccc4)cc3)c([B])c([B])c1n2-c1ccccc1-c1ccccc1.
What is the InChIKey of CID 174096011?
The InChIKey is KQEBVEAOTILLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H29B7N2/c55-46-42(47(56)51(60)53-44(46)45-48(57)49(58)50(59)52(61)54(45)63(53)39-21-11-10-19-36(39)32-15-6-2-7-16-32)34-25-28-40-38(29-34)43-37(33-17-8-3-9-18-33)20-12-22-41(43)62(40)35-26-23-31(24-27-35)30-13-4-1-5-14-30/h1-29H.
What are the key properties of CID 174096011?
CID 174096011 has a molecular weight of 781.52 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174096011 is sourced from PubChem (CID 174096011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).