CID 174063425

C52H28B7NO — CID 174063425

IUPAC—
SMILES[B]c1c([B])c([B])c2c(oc3c(-c4ccc(N(c5ccc(-c6ccc(-c7cccc8ccccc78)cc6)cc5)c5ccccc5-c5ccccc5)cc4)c([B])c([B])c([B])c32)c1[B]
InChIInChI=1S/C52H28B7NO/c53-44-41(51-42(45(54)47(44)56)43-46(55)48(57)49(58)50(59)52(43)61-51)34-23-27-36(28-24-34)60(40-16-7-6-14-39(40)32-9-2-1-3-10-32)35-25-21-30(22-26-35)29-17-19-33(20-18-29)38-15-8-12-31-11-4-5-13-37(31)38/h1-28H
InChIKeyKRHYHAIHAOXSFO-UHFFFAOYSA-N
MW758.49 g/mol
LogP6.43
Rot. Bonds7

About CID 174063425

CID 174063425 (PubChem CID 174063425) has the molecular formula C52H28B7NO and a molecular weight of 758.49 g/mol.

Molecular Properties

Compound NameCID 174063425
PubChem CID174063425
Molecular FormulaC52H28B7NO
Molecular Weight758.49 g/mol
Exact Mass759.28
IUPAC Name—
SMILES[B]c1c([B])c([B])c2c(oc3c(-c4ccc(N(c5ccc(-c6ccc(-c7cccc8ccccc78)cc6)cc5)c5ccccc5-c5ccccc5)cc4)c([B])c([B])c([B])c32)c1[B]
InChIInChI=1S/C52H28B7NO/c53-44-41(51-42(45(54)47(44)56)43-46(55)48(57)49(58)50(59)52(43)61-51)34-23-27-36(28-24-34)60(40-16-7-6-14-39(40)32-9-2-1-3-10-32)35-25-21-30(22-26-35)29-17-19-33(20-18-29)38-15-8-12-31-11-4-5-13-37(31)38/h1-28H
InChIKeyKRHYHAIHAOXSFO-UHFFFAOYSA-N
XLogP6.43
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.49
LogP ≤ 56.43
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

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N-[4-(4-naphthalen-1-ylphenyl)phenyl]-2-phenyl-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]aniline
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N-[4-(3,5-diphenylphenyl)phenyl]-2-(3-naphthalen-1-ylphenyl)-N-phenylaniline
CID 168846165
2-(3-dibenzofuran-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-N-(4-phenylphenyl)aniline
CID 126709649
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Frequently Asked Questions

What is the IUPAC name of CID 174063425?
The IUPAC name of CID 174063425 (CID 174063425) is not available.
What is the SMILES notation for CID 174063425?
The canonical SMILES for CID 174063425 is [B]c1c([B])c([B])c2c(oc3c(-c4ccc(N(c5ccc(-c6ccc(-c7cccc8ccccc78)cc6)cc5)c5ccccc5-c5ccccc5)cc4)c([B])c([B])c([B])c32)c1[B].
What is the InChIKey of CID 174063425?
The InChIKey is KRHYHAIHAOXSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28B7NO/c53-44-41(51-42(45(54)47(44)56)43-46(55)48(57)49(58)50(59)52(43)61-51)34-23-27-36(28-24-34)60(40-16-7-6-14-39(40)32-9-2-1-3-10-32)35-25-21-30(22-26-35)29-17-19-33(20-18-29)38-15-8-12-31-11-4-5-13-37(31)38/h1-28H.
What are the key properties of CID 174063425?
CID 174063425 has a molecular weight of 758.49 g/mol, XLogP of 6.43, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174063425 is sourced from PubChem (CID 174063425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).