CID 174114373

C40H30BN2 — CID 174114373

IUPAC—
SMILESCc1cc(-c2cc3c(cc2Nc2ccccc2)C(C)(C)c2ccccc2-3)c2c3c1c1ccccc1n3-c1ccccc1[B]2
InChIInChI=1S/C40H30BN2/c1-24-21-30(38-39-37(24)27-16-8-11-19-35(27)43(39)36-20-12-10-18-33(36)41-38)29-22-28-26-15-7-9-17-31(26)40(2,3)32(28)23-34(29)42-25-13-5-4-6-14-25/h4-23,42H,1-3H3
InChIKeyNSDXHCMWIGMHFB-UHFFFAOYSA-N
MW549.51 g/mol
LogP8.78
Rot. Bonds3

About CID 174114373

CID 174114373 (PubChem CID 174114373) has the molecular formula C40H30BN2 and a molecular weight of 549.51 g/mol.

Molecular Properties

Compound NameCID 174114373
PubChem CID174114373
Molecular FormulaC40H30BN2
Molecular Weight549.51 g/mol
Exact Mass549.25
IUPAC Name—
SMILESCc1cc(-c2cc3c(cc2Nc2ccccc2)C(C)(C)c2ccccc2-3)c2c3c1c1ccccc1n3-c1ccccc1[B]2
InChIInChI=1S/C40H30BN2/c1-24-21-30(38-39-37(24)27-16-8-11-19-35(27)43(39)36-20-12-10-18-33(36)41-38)29-22-28-26-15-7-9-17-31(26)40(2,3)32(28)23-34(29)42-25-13-5-4-6-14-25/h4-23,42H,1-3H3
InChIKeyNSDXHCMWIGMHFB-UHFFFAOYSA-N
XLogP8.78
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.51
LogP ≤ 58.78
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

CID 174113325
CID 174113325
CID 174113872
CID 174113872
CID 174113883
CID 174113883
CID 174017372
CID 174017372
CID 174114184
CID 174114184
CID 174127382
CID 174127382
CID 174114111
CID 174114111
CID 174122738
CID 174122738
CID 174123052
CID 174123052
CID 174121923
CID 174121923
CID 174113481
CID 174113481
CID 174113523
CID 174113523

Frequently Asked Questions

What is the IUPAC name of CID 174114373?
The IUPAC name of CID 174114373 (CID 174114373) is not available.
What is the SMILES notation for CID 174114373?
The canonical SMILES for CID 174114373 is Cc1cc(-c2cc3c(cc2Nc2ccccc2)C(C)(C)c2ccccc2-3)c2c3c1c1ccccc1n3-c1ccccc1[B]2.
What is the InChIKey of CID 174114373?
The InChIKey is NSDXHCMWIGMHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30BN2/c1-24-21-30(38-39-37(24)27-16-8-11-19-35(27)43(39)36-20-12-10-18-33(36)41-38)29-22-28-26-15-7-9-17-31(26)40(2,3)32(28)23-34(29)42-25-13-5-4-6-14-25/h4-23,42H,1-3H3.
What are the key properties of CID 174114373?
CID 174114373 has a molecular weight of 549.51 g/mol, XLogP of 8.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174114373 is sourced from PubChem (CID 174114373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).