CID 174127386

C47H34BN2 — CID 174127386

IUPAC—
SMILESCC1(C)c2ccccc2N2c3c(cccc31)[B]c1c(-c3c(Nc4ccc(-c5ccccc5)cc4)ccc4ccccc34)cc3ccccc3c12
InChIInChI=1S/C47H34BN2/c1-47(2)38-19-10-11-22-42(38)50-45-36-18-9-7-16-33(36)29-37(44(45)48-40-21-12-20-39(47)46(40)50)43-35-17-8-6-15-32(35)25-28-41(43)49-34-26-23-31(24-27-34)30-13-4-3-5-14-30/h3-29,49H,1-2H3
InChIKeyJDPFYVYUAOYTSU-UHFFFAOYSA-N
MW637.62 g/mol
LogP11.15
Rot. Bonds4

About CID 174127386

CID 174127386 (PubChem CID 174127386) has the molecular formula C47H34BN2 and a molecular weight of 637.62 g/mol.

Molecular Properties

Compound NameCID 174127386
PubChem CID174127386
Molecular FormulaC47H34BN2
Molecular Weight637.62 g/mol
Exact Mass637.28
IUPAC Name—
SMILESCC1(C)c2ccccc2N2c3c(cccc31)[B]c1c(-c3c(Nc4ccc(-c5ccccc5)cc4)ccc4ccccc34)cc3ccccc3c12
InChIInChI=1S/C47H34BN2/c1-47(2)38-19-10-11-22-42(38)50-45-36-18-9-7-16-33(36)29-37(44(45)48-40-21-12-20-39(47)46(40)50)43-35-17-8-6-15-32(35)25-28-41(43)49-34-26-23-31(24-27-34)30-13-4-3-5-14-30/h3-29,49H,1-2H3
InChIKeyJDPFYVYUAOYTSU-UHFFFAOYSA-N
XLogP11.15
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.62
LogP ≤ 511.15
H-Bond Donors ≤ 51
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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CID 174017372
CID 174113523
CID 174113523
CID 174017585
CID 174017585
CID 174016669
CID 174016669
CID 174147504
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CID 174113481

Frequently Asked Questions

What is the IUPAC name of CID 174127386?
The IUPAC name of CID 174127386 (CID 174127386) is not available.
What is the SMILES notation for CID 174127386?
The canonical SMILES for CID 174127386 is CC1(C)c2ccccc2N2c3c(cccc31)[B]c1c(-c3c(Nc4ccc(-c5ccccc5)cc4)ccc4ccccc34)cc3ccccc3c12.
What is the InChIKey of CID 174127386?
The InChIKey is JDPFYVYUAOYTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34BN2/c1-47(2)38-19-10-11-22-42(38)50-45-36-18-9-7-16-33(36)29-37(44(45)48-40-21-12-20-39(47)46(40)50)43-35-17-8-6-15-32(35)25-28-41(43)49-34-26-23-31(24-27-34)30-13-4-3-5-14-30/h3-29,49H,1-2H3.
What are the key properties of CID 174127386?
CID 174127386 has a molecular weight of 637.62 g/mol, XLogP of 11.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174127386 is sourced from PubChem (CID 174127386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).