CID 174120893

C65H66BN2S — CID 174120893

IUPAC—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc7c(cc6n5-c5cc6c(cc5[B]4)C(C)(C)c4ccccc4-6)C(C)(C)CCC7(C)C)c4c2sc2ccccc24)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C65H66BN2S/c1-60(2,3)36-22-24-37(25-23-36)67-50-34-47-45(61(4,5)26-28-63(47,8)9)30-41(50)56-57-58-54(55-39-19-15-17-21-53(39)69-59(55)56)42-31-46-48(64(10,11)29-27-62(46,6)7)35-51(42)68(58)52-32-40-38-18-14-16-20-43(38)65(12,13)44(40)33-49(52)66-57/h14-25,30-35,67H,26-29H2,1-13H3
InChIKeyOJVZIQUXCKUZAA-UHFFFAOYSA-N
MW918.14 g/mol
LogP16.83
Rot. Bonds3

About CID 174120893

CID 174120893 (PubChem CID 174120893) has the molecular formula C65H66BN2S and a molecular weight of 918.14 g/mol.

Molecular Properties

Compound NameCID 174120893
PubChem CID174120893
Molecular FormulaC65H66BN2S
Molecular Weight918.14 g/mol
Exact Mass917.50
IUPAC Name—
SMILESCC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc7c(cc6n5-c5cc6c(cc5[B]4)C(C)(C)c4ccccc4-6)C(C)(C)CCC7(C)C)c4c2sc2ccccc24)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C65H66BN2S/c1-60(2,3)36-22-24-37(25-23-36)67-50-34-47-45(61(4,5)26-28-63(47,8)9)30-41(50)56-57-58-54(55-39-19-15-17-21-53(39)69-59(55)56)42-31-46-48(64(10,11)29-27-62(46,6)7)35-51(42)68(58)52-32-40-38-18-14-16-20-43(38)65(12,13)44(40)33-49(52)66-57/h14-25,30-35,67H,26-29H2,1-13H3
InChIKeyOJVZIQUXCKUZAA-UHFFFAOYSA-N
XLogP16.83
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.14
LogP ≤ 516.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 174113883
CID 174113883
CID 174120884
CID 174120884
CID 174119428
CID 174119428
CID 174120131
CID 174120131
CID 174122733
CID 174122733
CID 174120383
CID 174120383
CID 174120671
CID 174120671
25-(4-tert-butylphenyl)-15,15,30,30,44,44,47,47-octamethyl-9-thia-25,40-diaza-26-boratetradecacyclo[24.24.2.02,10.03,8.011,52.012,24.014,22.016,21.027,39.029,37.031,36.040,51.041,50.043,48]dopentaconta-1(51),2(10),3,5,7,11(52),12,14(22),16,18,20,23,27,29(37),31,33,35,38,41,43(48),49-henicosaene
CID 174120974
CID 174119287
CID 174119287
47-(4-tert-butylphenyl)-11,11,19,19,22,22,40,40,43,43-decamethyl-34-thia-15,47-diaza-1-boratridecacyclo[24.21.2.02,14.04,12.05,10.015,49.016,25.018,23.027,35.028,33.036,48.037,46.039,44]nonatetraconta-2,4(12),5,7,9,13,16,18(23),24,26(49),27(35),28,30,32,36(48),37,39(44),45-octadecaene
CID 174120903
CID 174122738
CID 174122738
CID 174121676
CID 174121676

Frequently Asked Questions

What is the IUPAC name of CID 174120893?
The IUPAC name of CID 174120893 (CID 174120893) is not available.
What is the SMILES notation for CID 174120893?
The canonical SMILES for CID 174120893 is CC(C)(C)c1ccc(Nc2cc3c(cc2-c2c4c5c(c6cc7c(cc6n5-c5cc6c(cc5[B]4)C(C)(C)c4ccccc4-6)C(C)(C)CCC7(C)C)c4c2sc2ccccc24)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of CID 174120893?
The InChIKey is OJVZIQUXCKUZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H66BN2S/c1-60(2,3)36-22-24-37(25-23-36)67-50-34-47-45(61(4,5)26-28-63(47,8)9)30-41(50)56-57-58-54(55-39-19-15-17-21-53(39)69-59(55)56)42-31-46-48(64(10,11)29-27-62(46,6)7)35-51(42)68(58)52-32-40-38-18-14-16-20-43(38)65(12,13)44(40)33-49(52)66-57/h14-25,30-35,67H,26-29H2,1-13H3.
What are the key properties of CID 174120893?
CID 174120893 has a molecular weight of 918.14 g/mol, XLogP of 16.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174120893 is sourced from PubChem (CID 174120893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).