CID 174018022

C65H60BN2OS — CID 174018022

IUPAC—
SMILESCc1cc2c(cc1N1c3cc(-c4ccccc4)cc(-c4c(Nc5cccc6sc7ccccc7c56)ccc5ccccc45)c3[B]c3oc4cc5c(cc4c31)C(C)(C)CCC5(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C65H60BN2OS/c1-38-32-46-48(64(6,7)30-28-62(46,2)3)36-52(38)68-53-34-41(39-18-11-10-12-19-39)33-45(59(53)66-61-60(68)44-35-47-49(37-54(44)69-61)65(8,9)31-29-63(47,4)5)57-42-21-14-13-20-40(42)26-27-51(57)67-50-23-17-25-56-58(50)43-22-15-16-24-55(43)70-56/h10-27,32-37,67H,28-31H2,1-9H3
InChIKeyZVOROHGTIDZCJM-UHFFFAOYSA-N
MW928.09 g/mol
LogP17.48
Rot. Bonds5

About CID 174018022

CID 174018022 (PubChem CID 174018022) has the molecular formula C65H60BN2OS and a molecular weight of 928.09 g/mol.

Molecular Properties

Compound NameCID 174018022
PubChem CID174018022
Molecular FormulaC65H60BN2OS
Molecular Weight928.09 g/mol
Exact Mass927.45
IUPAC Name—
SMILESCc1cc2c(cc1N1c3cc(-c4ccccc4)cc(-c4c(Nc5cccc6sc7ccccc7c56)ccc5ccccc45)c3[B]c3oc4cc5c(cc4c31)C(C)(C)CCC5(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C65H60BN2OS/c1-38-32-46-48(64(6,7)30-28-62(46,2)3)36-52(38)68-53-34-41(39-18-11-10-12-19-39)33-45(59(53)66-61-60(68)44-35-47-49(37-54(44)69-61)65(8,9)31-29-63(47,4)5)57-42-21-14-13-20-40(42)26-27-51(57)67-50-23-17-25-56-58(50)43-22-15-16-24-55(43)70-56/h10-27,32-37,67H,28-31H2,1-9H3
InChIKeyZVOROHGTIDZCJM-UHFFFAOYSA-N
XLogP17.48
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500928.09
LogP ≤ 517.48
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 174018042
CID 174018042
CID 174018023
CID 174018023
CID 174018267
CID 174018267
CID 174017878
CID 174017878
CID 174018047
CID 174018047
CID 174133044
CID 174133044
5,5,7,7-tetramethyl-17-(2-methylphenyl)-11-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-thia-11,17-diaza-1-boraoctacyclo[14.14.1.02,10.04,8.012,31.018,30.019,27.020,25]hentriaconta-2,4(8),9,12,14,16(31),18(30),19(27),20,22,24,28-dodecaene
CID 163544010
CID 174132991
CID 174132991
CID 174014927
CID 174014927
CID 174015783
CID 174015783
CID 174017766
CID 174017766
8-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-phenyl-31-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-26-thia-8,31-diaza-1-boraoctacyclo[15.14.1.02,7.09,32.011,16.018,30.019,27.020,25]dotriaconta-2(7),3,5,9,11,13,15,17(32),18(30),19(27),20,22,24,28-tetradecaene
CID 174017072

Frequently Asked Questions

What is the IUPAC name of CID 174018022?
The IUPAC name of CID 174018022 (CID 174018022) is not available.
What is the SMILES notation for CID 174018022?
The canonical SMILES for CID 174018022 is Cc1cc2c(cc1N1c3cc(-c4ccccc4)cc(-c4c(Nc5cccc6sc7ccccc7c56)ccc5ccccc45)c3[B]c3oc4cc5c(cc4c31)C(C)(C)CCC5(C)C)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174018022?
The InChIKey is ZVOROHGTIDZCJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H60BN2OS/c1-38-32-46-48(64(6,7)30-28-62(46,2)3)36-52(38)68-53-34-41(39-18-11-10-12-19-39)33-45(59(53)66-61-60(68)44-35-47-49(37-54(44)69-61)65(8,9)31-29-63(47,4)5)57-42-21-14-13-20-40(42)26-27-51(57)67-50-23-17-25-56-58(50)43-22-15-16-24-55(43)70-56/h10-27,32-37,67H,28-31H2,1-9H3.
What are the key properties of CID 174018022?
CID 174018022 has a molecular weight of 928.09 g/mol, XLogP of 17.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174018022 is sourced from PubChem (CID 174018022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).