CID 174096227

C48H29B3N2 — CID 174096227

IUPAC—
SMILES[B]c1c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c([B])c2c3c(-c4ccccc4)cccc3n(-c3ccccc3-c3ccccc3)c2c1[B]
InChIInChI=1S/C48H29B3N2/c49-45-42(32-27-28-40-37(29-32)36-22-11-13-25-39(36)52(40)33-19-8-3-9-20-33)46(50)47(51)48-44(45)43-35(31-17-6-2-7-18-31)23-14-26-41(43)53(48)38-24-12-10-21-34(38)30-15-4-1-5-16-30/h1-29H
InChIKeyMRNHATQXNDKEJA-UHFFFAOYSA-N
MW666.21 g/mol
LogP9.26
Rot. Bonds5

About CID 174096227

CID 174096227 (PubChem CID 174096227) has the molecular formula C48H29B3N2 and a molecular weight of 666.21 g/mol.

Molecular Properties

Compound NameCID 174096227
PubChem CID174096227
Molecular FormulaC48H29B3N2
Molecular Weight666.21 g/mol
Exact Mass666.26
IUPAC Name—
SMILES[B]c1c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c([B])c2c3c(-c4ccccc4)cccc3n(-c3ccccc3-c3ccccc3)c2c1[B]
InChIInChI=1S/C48H29B3N2/c49-45-42(32-27-28-40-37(29-32)36-22-11-13-25-39(36)52(40)33-19-8-3-9-20-33)46(50)47(51)48-44(45)43-35(31-17-6-2-7-18-31)23-14-26-41(43)53(48)38-24-12-10-21-34(38)30-15-4-1-5-16-30/h1-29H
InChIKeyMRNHATQXNDKEJA-UHFFFAOYSA-N
XLogP9.26
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.21
LogP ≤ 59.26
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 174096011
CID 174096011
CID 174096068
CID 174096068
CID 174095785
CID 174095785
CID 174096001
CID 174096001
CID 174096468
CID 174096468
CID 174095973
CID 174095973
CID 174096232
CID 174096232
CID 174095995
CID 174095995
CID 174096171
CID 174096171
CID 174096689
CID 174096689
CID 174096536
CID 174096536
CID 174095915
CID 174095915

Frequently Asked Questions

What is the IUPAC name of CID 174096227?
The IUPAC name of CID 174096227 (CID 174096227) is not available.
What is the SMILES notation for CID 174096227?
The canonical SMILES for CID 174096227 is [B]c1c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c([B])c2c3c(-c4ccccc4)cccc3n(-c3ccccc3-c3ccccc3)c2c1[B].
What is the InChIKey of CID 174096227?
The InChIKey is MRNHATQXNDKEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29B3N2/c49-45-42(32-27-28-40-37(29-32)36-22-11-13-25-39(36)52(40)33-19-8-3-9-20-33)46(50)47(51)48-44(45)43-35(31-17-6-2-7-18-31)23-14-26-41(43)53(48)38-24-12-10-21-34(38)30-15-4-1-5-16-30/h1-29H.
What are the key properties of CID 174096227?
CID 174096227 has a molecular weight of 666.21 g/mol, XLogP of 9.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174096227 is sourced from PubChem (CID 174096227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).