CID 174017549

C38H28BN2 — CID 174017549

IUPAC—
SMILESCc1cc(-c2cccc3c2[nH]c2cc4ccccc4cc23)c2c(c1)N1c3ccccc3C(C)(C)c3cccc(c31)[B]2
InChIInChI=1S/C38H28BN2/c1-22-18-28(26-13-8-12-25-27-20-23-10-4-5-11-24(23)21-32(27)40-36(25)26)35-34(19-22)41-33-17-7-6-14-29(33)38(2,3)30-15-9-16-31(39-35)37(30)41/h4-21,40H,1-3H3
InChIKeyGIXDBVDXSYRHDY-UHFFFAOYSA-N
MW523.47 g/mol
LogP8.53
Rot. Bonds1

About CID 174017549

CID 174017549 (PubChem CID 174017549) has the molecular formula C38H28BN2 and a molecular weight of 523.47 g/mol.

Molecular Properties

Compound NameCID 174017549
PubChem CID174017549
Molecular FormulaC38H28BN2
Molecular Weight523.47 g/mol
Exact Mass523.23
IUPAC Name—
SMILESCc1cc(-c2cccc3c2[nH]c2cc4ccccc4cc23)c2c(c1)N1c3ccccc3C(C)(C)c3cccc(c31)[B]2
InChIInChI=1S/C38H28BN2/c1-22-18-28(26-13-8-12-25-27-20-23-10-4-5-11-24(23)21-32(27)40-36(25)26)35-34(19-22)41-33-17-7-6-14-29(33)38(2,3)30-15-9-16-31(39-35)37(30)41/h4-21,40H,1-3H3
InChIKeyGIXDBVDXSYRHDY-UHFFFAOYSA-N
XLogP8.53
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.47
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 174017976
CID 174017578
CID 174017578
CID 174017489
CID 174017489
CID 174018470
CID 174018470
CID 174017519
CID 174017519
CID 174014459
CID 174014459
8,8,14,14-tetramethyl-5-(2-naphthalen-1-ylphenyl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 70892961
CID 174017705
CID 174017705
CID 174147504
CID 174147504
CID 174017585
CID 174017585
CID 174017833
CID 174017833
CID 174017495
CID 174017495

Frequently Asked Questions

What is the IUPAC name of CID 174017549?
The IUPAC name of CID 174017549 (CID 174017549) is not available.
What is the SMILES notation for CID 174017549?
The canonical SMILES for CID 174017549 is Cc1cc(-c2cccc3c2[nH]c2cc4ccccc4cc23)c2c(c1)N1c3ccccc3C(C)(C)c3cccc(c31)[B]2.
What is the InChIKey of CID 174017549?
The InChIKey is GIXDBVDXSYRHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28BN2/c1-22-18-28(26-13-8-12-25-27-20-23-10-4-5-11-24(23)21-32(27)40-36(25)26)35-34(19-22)41-33-17-7-6-14-29(33)38(2,3)30-15-9-16-31(39-35)37(30)41/h4-21,40H,1-3H3.
What are the key properties of CID 174017549?
CID 174017549 has a molecular weight of 523.47 g/mol, XLogP of 8.53, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017549 is sourced from PubChem (CID 174017549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).