CID 174100717

C45H22B6N4S — CID 174100717

IUPAC—
SMILES[B]c1cc([B])c2sc3c([B])c([B])c4c5cc([B])cc([B])c5n(-c5cccc(-c6nc(-c7ccccc7)nc(-c7cccc(-c8ccccc8)c7)n6)c5)c4c3c2c1
InChIInChI=1S/C45H22B6N4S/c46-28-19-31-35-37(50)38(51)42-36(32-20-29(47)22-34(49)41(32)56-42)40(35)55(39(31)33(48)21-28)30-16-8-15-27(18-30)45-53-43(24-11-5-2-6-12-24)52-44(54-45)26-14-7-13-25(17-26)23-9-3-1-4-10-23/h1-22H
InChIKeyPFQLWVVSWRQIJA-UHFFFAOYSA-N
MW715.64 g/mol
LogP4.77
Rot. Bonds5

About CID 174100717

CID 174100717 (PubChem CID 174100717) has the molecular formula C45H22B6N4S and a molecular weight of 715.64 g/mol.

Molecular Properties

Compound NameCID 174100717
PubChem CID174100717
Molecular FormulaC45H22B6N4S
Molecular Weight715.64 g/mol
Exact Mass716.21
IUPAC Name—
SMILES[B]c1cc([B])c2sc3c([B])c([B])c4c5cc([B])cc([B])c5n(-c5cccc(-c6nc(-c7ccccc7)nc(-c7cccc(-c8ccccc8)c7)n6)c5)c4c3c2c1
InChIInChI=1S/C45H22B6N4S/c46-28-19-31-35-37(50)38(51)42-36(32-20-29(47)22-34(49)41(32)56-42)40(35)55(39(31)33(48)21-28)30-16-8-15-27(18-30)45-53-43(24-11-5-2-6-12-24)52-44(54-45)26-14-7-13-25(17-26)23-9-3-1-4-10-23/h1-22H
InChIKeyPFQLWVVSWRQIJA-UHFFFAOYSA-N
XLogP4.77
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500715.64
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174100717?
The IUPAC name of CID 174100717 (CID 174100717) is not available.
What is the SMILES notation for CID 174100717?
The canonical SMILES for CID 174100717 is [B]c1cc([B])c2sc3c([B])c([B])c4c5cc([B])cc([B])c5n(-c5cccc(-c6nc(-c7ccccc7)nc(-c7cccc(-c8ccccc8)c7)n6)c5)c4c3c2c1.
What is the InChIKey of CID 174100717?
The InChIKey is PFQLWVVSWRQIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H22B6N4S/c46-28-19-31-35-37(50)38(51)42-36(32-20-29(47)22-34(49)41(32)56-42)40(35)55(39(31)33(48)21-28)30-16-8-15-27(18-30)45-53-43(24-11-5-2-6-12-24)52-44(54-45)26-14-7-13-25(17-26)23-9-3-1-4-10-23/h1-22H.
What are the key properties of CID 174100717?
CID 174100717 has a molecular weight of 715.64 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174100717 is sourced from PubChem (CID 174100717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).