CID 174095973

C54H29B7N2 — CID 174095973

IUPAC—
SMILES[B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3ccccc3-c3ccccc3)c([B])c([B])c1n2-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C54H29B7N2/c55-46-43(47(56)51(60)53-44(46)45-48(57)49(58)50(59)52(61)54(45)62(53)36-20-12-19-33(27-36)30-13-4-1-5-14-30)35-24-26-42-39(29-35)38-28-34(31-15-6-2-7-16-31)23-25-41(38)63(42)40-22-11-10-21-37(40)32-17-8-3-9-18-32/h1-29H
InChIKeyLLTAGTPAFRQTAC-UHFFFAOYSA-N
MW781.52 g/mol
LogP6.11
Rot. Bonds6

About CID 174095973

CID 174095973 (PubChem CID 174095973) has the molecular formula C54H29B7N2 and a molecular weight of 781.52 g/mol.

Molecular Properties

Compound NameCID 174095973
PubChem CID174095973
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)c3cc(-c5ccccc5)ccc3n4-c3ccccc3-c3ccccc3)c([B])c([B])c1n2-c1cccc(-c2ccccc2)c1
InChIInChI=1S/C54H29B7N2/c55-46-43(47(56)51(60)53-44(46)45-48(57)49(58)50(59)52(61)54(45)62(53)36-20-12-19-33(27-36)30-13-4-1-5-14-30)35-24-26-42-39(29-35)38-28-34(31-15-6-2-7-16-31)23-25-41(38)63(42)40-22-11-10-21-37(40)32-17-8-3-9-18-32/h1-29H
InChIKeyLLTAGTPAFRQTAC-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 174096068
CID 174096068
CID 174095785
CID 174095785
CID 174096227
CID 174096227
CID 174096011
CID 174096011
CID 174096468
CID 174096468
CID 174096001
CID 174096001
CID 174096171
CID 174096171
CID 174096689
CID 174096689
CID 174096536
CID 174096536
CID 174095915
CID 174095915
CID 174095799
CID 174095799
3-(9-phenylcarbazol-3-yl)-9-[2-[4-(4-phenylphenyl)phenyl]phenyl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[3-[4-(4-phenylphenyl)phenyl]phenyl]carbazole
CID 161093250

Frequently Asked Questions

What is the IUPAC name of CID 174095973?
The IUPAC name of CID 174095973 (CID 174095973) is not available.
What is the SMILES notation for CID 174095973?
The canonical SMILES for CID 174095973 is [B]c1c([B])c([B])c2c(c1[B])c1c([B])c(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3ccccc3-c3ccccc3)c([B])c([B])c1n2-c1cccc(-c2ccccc2)c1.
What is the InChIKey of CID 174095973?
The InChIKey is LLTAGTPAFRQTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H29B7N2/c55-46-43(47(56)51(60)53-44(46)45-48(57)49(58)50(59)52(61)54(45)62(53)36-20-12-19-33(27-36)30-13-4-1-5-14-30)35-24-26-42-39(29-35)38-28-34(31-15-6-2-7-16-31)23-25-41(38)63(42)40-22-11-10-21-37(40)32-17-8-3-9-18-32/h1-29H.
What are the key properties of CID 174095973?
CID 174095973 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 174095973 is sourced from PubChem (CID 174095973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).