CID 174114111

C65H64BN2 — CID 174114111

IUPAC—
SMILESCCCCCc1ccc(Nc2cc3c(cc2-c2cc(-c4ccccc4-c4ccccc4)c4c5cc(C(C)(C)C)ccc5n5c4c2[B]c2cc(CCCCC)ccc2-5)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C65H64BN2/c1-8-10-13-21-42-29-33-46(34-30-42)67-58-41-50-49-27-19-20-28-55(49)65(6,7)56(50)40-51(58)53-39-52(48-26-18-17-25-47(48)44-23-15-12-16-24-44)61-54-38-45(64(3,4)5)32-36-59(54)68-60-35-31-43(22-14-11-9-2)37-57(60)66-62(53)63(61)68/h12,15-20,23-41,67H,8-11,13-14,21-22H2,1-7H3
InChIKeyVCTKGMCMNQGHCP-UHFFFAOYSA-N
MW884.05 g/mol
LogP16.57
Rot. Bonds13

About CID 174114111

CID 174114111 (PubChem CID 174114111) has the molecular formula C65H64BN2 and a molecular weight of 884.05 g/mol.

Molecular Properties

Compound NameCID 174114111
PubChem CID174114111
Molecular FormulaC65H64BN2
Molecular Weight884.05 g/mol
Exact Mass883.52
IUPAC Name—
SMILESCCCCCc1ccc(Nc2cc3c(cc2-c2cc(-c4ccccc4-c4ccccc4)c4c5cc(C(C)(C)C)ccc5n5c4c2[B]c2cc(CCCCC)ccc2-5)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C65H64BN2/c1-8-10-13-21-42-29-33-46(34-30-42)67-58-41-50-49-27-19-20-28-55(49)65(6,7)56(50)40-51(58)53-39-52(48-26-18-17-25-47(48)44-23-15-12-16-24-44)61-54-38-45(64(3,4)5)32-36-59(54)68-60-35-31-43(22-14-11-9-2)37-57(60)66-62(53)63(61)68/h12,15-20,23-41,67H,8-11,13-14,21-22H2,1-7H3
InChIKeyVCTKGMCMNQGHCP-UHFFFAOYSA-N
XLogP16.57
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.05
LogP ≤ 516.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 174114150
CID 174114150
CID 174113746
CID 174113746
CID 174130753
CID 174130753
CID 174114373
CID 174114373
CID 174114336
CID 174114336
12,12-dimethyl-30-pentyl-2-(4-pentylphenyl)-18-(2-phenylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene
CID 174114106
2-(4-tert-butylphenyl)-12,12-dimethyl-30-pentyl-18-phenyl-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3,5(13),6,8,10,14,16,18,20,22,24,27(32),28,30,33-pentadecaene
CID 174114080
6,6-dimethyl-30-pentyl-2-(4-pentylphenyl)-18-(2-phenylphenyl)-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.07,12.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,7,9,11,13,16,18,20,22,24,27(32),28,30,33-pentadecaene
CID 174114405
CID 174119428
CID 174119428
CID 174127382
CID 174127382
CID 174122455
CID 174122455
CID 174119886
CID 174119886

Frequently Asked Questions

What is the IUPAC name of CID 174114111?
The IUPAC name of CID 174114111 (CID 174114111) is not available.
What is the SMILES notation for CID 174114111?
The canonical SMILES for CID 174114111 is CCCCCc1ccc(Nc2cc3c(cc2-c2cc(-c4ccccc4-c4ccccc4)c4c5cc(C(C)(C)C)ccc5n5c4c2[B]c2cc(CCCCC)ccc2-5)C(C)(C)c2ccccc2-3)cc1.
What is the InChIKey of CID 174114111?
The InChIKey is VCTKGMCMNQGHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H64BN2/c1-8-10-13-21-42-29-33-46(34-30-42)67-58-41-50-49-27-19-20-28-55(49)65(6,7)56(50)40-51(58)53-39-52(48-26-18-17-25-47(48)44-23-15-12-16-24-44)61-54-38-45(64(3,4)5)32-36-59(54)68-60-35-31-43(22-14-11-9-2)37-57(60)66-62(53)63(61)68/h12,15-20,23-41,67H,8-11,13-14,21-22H2,1-7H3.
What are the key properties of CID 174114111?
CID 174114111 has a molecular weight of 884.05 g/mol, XLogP of 16.57, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174114111 is sourced from PubChem (CID 174114111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).