CID 174114824

C52H39BN3OS — CID 174114824

IUPAC—
SMILESCC1(C)CCC(C)(C)c2cc3c4c(sc3cc21)[B]c1c(-c2cccc3c2Nc2ccccc2O3)cc(-n2c3ccccc3c3ccccc32)c2c3ccccc3n-4c12
InChIInChI=1S/C52H39BN3OS/c1-51(2)24-25-52(3,4)36-28-44-34(26-35(36)51)48-50(58-44)53-46-33(31-17-13-23-43-47(31)54-37-18-8-12-22-42(37)57-43)27-41(45-32-16-7-11-21-40(32)56(48)49(45)46)55-38-19-9-5-14-29(38)30-15-6-10-20-39(30)55/h5-23,26-28,54H,24-25H2,1-4H3
InChIKeyLKYKJOKJEJGNNG-UHFFFAOYSA-N
MW764.78 g/mol
LogP12.93
Rot. Bonds2

About CID 174114824

CID 174114824 (PubChem CID 174114824) has the molecular formula C52H39BN3OS and a molecular weight of 764.78 g/mol.

Molecular Properties

Compound NameCID 174114824
PubChem CID174114824
Molecular FormulaC52H39BN3OS
Molecular Weight764.78 g/mol
Exact Mass764.29
IUPAC Name—
SMILESCC1(C)CCC(C)(C)c2cc3c4c(sc3cc21)[B]c1c(-c2cccc3c2Nc2ccccc2O3)cc(-n2c3ccccc3c3ccccc32)c2c3ccccc3n-4c12
InChIInChI=1S/C52H39BN3OS/c1-51(2)24-25-52(3,4)36-28-44-34(26-35(36)51)48-50(58-44)53-46-33(31-17-13-23-43-47(31)54-37-18-8-12-22-42(37)57-43)27-41(45-32-16-7-11-21-40(32)56(48)49(45)46)55-38-19-9-5-14-29(38)30-15-6-10-20-39(30)55/h5-23,26-28,54H,24-25H2,1-4H3
InChIKeyLKYKJOKJEJGNNG-UHFFFAOYSA-N
XLogP12.93
TPSA31.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.78
LogP ≤ 512.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 174115151
21,21,24,24-tetramethyl-3-phenyl-28-[3-(2-phenylphenyl)phenyl]-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20(25),26-undecaene
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7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzothiole
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CID 174152065
CID 174152065
9,9,34,34,37,37-hexamethyl-N,N-diphenyl-41-thia-2,29-diaza-1-boradodecacyclo[20.20.2.12,10.03,8.015,43.016,21.023,28.029,44.030,42.031,40.033,38.014,45]pentatetraconta-3,5,7,10,12,14(45),15(43),16,18,20,22(44),23(28),24,26,30(42),31,33(38),39-octadecaen-25-amine
CID 174114828

Frequently Asked Questions

What is the IUPAC name of CID 174114824?
The IUPAC name of CID 174114824 (CID 174114824) is not available.
What is the SMILES notation for CID 174114824?
The canonical SMILES for CID 174114824 is CC1(C)CCC(C)(C)c2cc3c4c(sc3cc21)[B]c1c(-c2cccc3c2Nc2ccccc2O3)cc(-n2c3ccccc3c3ccccc32)c2c3ccccc3n-4c12.
What is the InChIKey of CID 174114824?
The InChIKey is LKYKJOKJEJGNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39BN3OS/c1-51(2)24-25-52(3,4)36-28-44-34(26-35(36)51)48-50(58-44)53-46-33(31-17-13-23-43-47(31)54-37-18-8-12-22-42(37)57-43)27-41(45-32-16-7-11-21-40(32)56(48)49(45)46)55-38-19-9-5-14-29(38)30-15-6-10-20-39(30)55/h5-23,26-28,54H,24-25H2,1-4H3.
What are the key properties of CID 174114824?
CID 174114824 has a molecular weight of 764.78 g/mol, XLogP of 12.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174114824 is sourced from PubChem (CID 174114824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).