CID 174017234

C55H42BN2OS — CID 174017234

IUPAC—
SMILESCc1cc2c(cc1Nc1ccc3c(oc4ccccc43)c1-c1cc3c(sc4ccccc43)c3c1[B]c1cccc4c5ccc6ccccc6c5n-3c14)C(C)(C)CCC2(C)C
InChIInChI=1S/C55H42BN2OS/c1-30-27-40-41(55(4,5)26-25-54(40,2)3)29-44(30)57-43-24-23-37-33-15-8-10-19-45(33)59-52(37)47(43)39-28-38-34-16-9-11-20-46(34)60-53(38)51-48(39)56-42-18-12-17-35-36-22-21-31-13-6-7-14-32(31)49(36)58(51)50(35)42/h6-24,27-29,57H,25-26H2,1-5H3
InChIKeyDYCBORXCANMUFR-UHFFFAOYSA-N
MW789.83 g/mol
LogP14.24
Rot. Bonds3

About CID 174017234

CID 174017234 (PubChem CID 174017234) has the molecular formula C55H42BN2OS and a molecular weight of 789.83 g/mol.

Molecular Properties

Compound NameCID 174017234
PubChem CID174017234
Molecular FormulaC55H42BN2OS
Molecular Weight789.83 g/mol
Exact Mass789.31
IUPAC Name—
SMILESCc1cc2c(cc1Nc1ccc3c(oc4ccccc43)c1-c1cc3c(sc4ccccc43)c3c1[B]c1cccc4c5ccc6ccccc6c5n-3c14)C(C)(C)CCC2(C)C
InChIInChI=1S/C55H42BN2OS/c1-30-27-40-41(55(4,5)26-25-54(40,2)3)29-44(30)57-43-24-23-37-33-15-8-10-19-45(33)59-52(37)47(43)39-28-38-34-16-9-11-20-46(34)60-53(38)51-48(39)56-42-18-12-17-35-36-22-21-31-13-6-7-14-32(31)49(36)58(51)50(35)42/h6-24,27-29,57H,25-26H2,1-5H3
InChIKeyDYCBORXCANMUFR-UHFFFAOYSA-N
XLogP14.24
TPSA30.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.83
LogP ≤ 514.24
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

CID 174017878
CID 174017878
CID 174016876
CID 174016876
CID 174018267
CID 174018267
CID 174017892
CID 174017892
CID 174016334
CID 174016334
CID 174015783
CID 174015783
38,38,41,41-tetramethyl-30-(7,7,10,10-tetramethyl-8,9-dihydronaphtho[2,3-b][1]benzofuran-4-yl)-45-oxa-3-thia-13,30-diaza-29-boratridecacyclo[27.18.1.113,24.02,10.04,9.012,48.014,23.015,20.031,47.034,46.035,44.037,42.028,49]nonatetraconta-1,4,6,8,10,12(48),14(23),15,17,19,21,24,26,28(49),31(47),32,34(46),35,37(42),43-icosaene
CID 174127725
26-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-10-oxa-15-thia-26,43-diaza-27-boradodecacyclo[25.16.1.128,32.03,11.04,9.012,44.013,25.014,22.016,21.033,42.035,40.043,45]pentatetraconta-1(44),2,4,6,8,11,13(25),14(22),16,18,20,23,28(45),29,31,33,35,37,39,41-icosaene
CID 174130190
CID 174018580
CID 174018580
CID 174015816
CID 174015816
CID 174120884
CID 174120884
CID 174018042
CID 174018042

Frequently Asked Questions

What is the IUPAC name of CID 174017234?
The IUPAC name of CID 174017234 (CID 174017234) is not available.
What is the SMILES notation for CID 174017234?
The canonical SMILES for CID 174017234 is Cc1cc2c(cc1Nc1ccc3c(oc4ccccc43)c1-c1cc3c(sc4ccccc43)c3c1[B]c1cccc4c5ccc6ccccc6c5n-3c14)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174017234?
The InChIKey is DYCBORXCANMUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H42BN2OS/c1-30-27-40-41(55(4,5)26-25-54(40,2)3)29-44(30)57-43-24-23-37-33-15-8-10-19-45(33)59-52(37)47(43)39-28-38-34-16-9-11-20-46(34)60-53(38)51-48(39)56-42-18-12-17-35-36-22-21-31-13-6-7-14-32(31)49(36)58(51)50(35)42/h6-24,27-29,57H,25-26H2,1-5H3.
What are the key properties of CID 174017234?
CID 174017234 has a molecular weight of 789.83 g/mol, XLogP of 14.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017234 is sourced from PubChem (CID 174017234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).