CID 174152065

C50H44BN2OS — CID 174152065

IUPAC—
SMILESCc1cc2c(cc1N1c3c(oc4ccccc34)[B]c3c(-c4cccc5c4Nc4ccccc4C5(C)C)cc4c(sc5ccccc54)c31)C(C)(C)CCC2(C)C
InChIInChI=1S/C50H44BN2OS/c1-28-25-36-37(49(4,5)24-23-48(36,2)3)27-39(28)53-44-31-16-8-12-21-40(31)54-47(44)51-42-32(26-33-29-15-9-13-22-41(29)55-46(33)45(42)53)30-17-14-19-35-43(30)52-38-20-11-10-18-34(38)50(35,6)7/h8-22,25-27,52H,23-24H2,1-7H3
InChIKeyJDBRPQMWZPTLPG-UHFFFAOYSA-N
MW731.79 g/mol
LogP12.95
Rot. Bonds2

About CID 174152065

CID 174152065 (PubChem CID 174152065) has the molecular formula C50H44BN2OS and a molecular weight of 731.79 g/mol.

Molecular Properties

Compound NameCID 174152065
PubChem CID174152065
Molecular FormulaC50H44BN2OS
Molecular Weight731.79 g/mol
Exact Mass731.33
IUPAC Name—
SMILESCc1cc2c(cc1N1c3c(oc4ccccc34)[B]c3c(-c4cccc5c4Nc4ccccc4C5(C)C)cc4c(sc5ccccc54)c31)C(C)(C)CCC2(C)C
InChIInChI=1S/C50H44BN2OS/c1-28-25-36-37(49(4,5)24-23-48(36,2)3)27-39(28)53-44-31-16-8-12-21-40(31)54-47(44)51-42-32(26-33-29-15-9-13-22-41(29)55-46(33)45(42)53)30-17-14-19-35-43(30)52-38-20-11-10-18-34(38)50(35,6)7/h8-22,25-27,52H,23-24H2,1-7H3
InChIKeyJDBRPQMWZPTLPG-UHFFFAOYSA-N
XLogP12.95
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.79
LogP ≤ 512.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 174017437
CID 174017437
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CID 174018042
CID 174017433
CID 174017433
CID 174018022
CID 174018022
CID 174017078
CID 174017078
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CID 174015734

Frequently Asked Questions

What is the IUPAC name of CID 174152065?
The IUPAC name of CID 174152065 (CID 174152065) is not available.
What is the SMILES notation for CID 174152065?
The canonical SMILES for CID 174152065 is Cc1cc2c(cc1N1c3c(oc4ccccc34)[B]c3c(-c4cccc5c4Nc4ccccc4C5(C)C)cc4c(sc5ccccc54)c31)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174152065?
The InChIKey is JDBRPQMWZPTLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44BN2OS/c1-28-25-36-37(49(4,5)24-23-48(36,2)3)27-39(28)53-44-31-16-8-12-21-40(31)54-47(44)51-42-32(26-33-29-15-9-13-22-41(29)55-46(33)45(42)53)30-17-14-19-35-43(30)52-38-20-11-10-18-34(38)50(35,6)7/h8-22,25-27,52H,23-24H2,1-7H3.
What are the key properties of CID 174152065?
CID 174152065 has a molecular weight of 731.79 g/mol, XLogP of 12.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174152065 is sourced from PubChem (CID 174152065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).