CID 174133044

C66H64BN2O — CID 174133044

IUPAC—
SMILESCc1cc2c(cc1Nc1ccc(-c3ccccc3)cc1-c1cc3oc4ccccc4c3c3c1[B]c1ccc(-c4ccccc4)cc1N3c1cc3c(cc1C)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C66H64BN2O/c1-40-33-49-51(65(7,8)31-29-63(49,3)4)38-55(40)68-54-28-26-44(42-19-13-11-14-20-42)35-47(54)48-37-59-60(46-23-17-18-24-58(46)70-59)62-61(48)67-53-27-25-45(43-21-15-12-16-22-43)36-57(53)69(62)56-39-52-50(34-41(56)2)64(5,6)30-32-66(52,9)10/h11-28,33-39,68H,29-32H2,1-10H3
InChIKeyZDWLOAVQJVZJFG-UHFFFAOYSA-N
MW912.06 g/mol
LogP17.08
Rot. Bonds6

About CID 174133044

CID 174133044 (PubChem CID 174133044) has the molecular formula C66H64BN2O and a molecular weight of 912.06 g/mol.

Molecular Properties

Compound NameCID 174133044
PubChem CID174133044
Molecular FormulaC66H64BN2O
Molecular Weight912.06 g/mol
Exact Mass911.51
IUPAC Name—
SMILESCc1cc2c(cc1Nc1ccc(-c3ccccc3)cc1-c1cc3oc4ccccc4c3c3c1[B]c1ccc(-c4ccccc4)cc1N3c1cc3c(cc1C)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C
InChIInChI=1S/C66H64BN2O/c1-40-33-49-51(65(7,8)31-29-63(49,3)4)38-55(40)68-54-28-26-44(42-19-13-11-14-20-42)35-47(54)48-37-59-60(46-23-17-18-24-58(46)70-59)62-61(48)67-53-27-25-45(43-21-15-12-16-22-43)36-57(53)69(62)56-39-52-50(34-41(56)2)64(5,6)30-32-66(52,9)10/h11-28,33-39,68H,29-32H2,1-10H3
InChIKeyZDWLOAVQJVZJFG-UHFFFAOYSA-N
XLogP17.08
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.06
LogP ≤ 517.08
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 174018433
CID 174018433
CID 174014927
CID 174014927
CID 174133031
CID 174133031
CID 174133024
CID 174133024
CID 174014741
CID 174014741
CID 174015816
CID 174015816
16,16,19,19,28,28,31,31-octamethyl-35-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-23-(4-phenylphenyl)-9-oxa-23,35-diaza-24-boranonacyclo[22.11.1.02,10.03,8.012,36.013,22.015,20.025,34.027,32]hexatriaconta-1(36),2(10),3,5,7,11,13,15(20),21,25,27(32),33-dodecaene
CID 174015597
CID 174018023
CID 174018023
5,5,7,7-tetramethyl-11,17-bis(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-14-phenyl-26-oxa-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(31),13,15,18(30),19(27),20,22,24,28-dodecaene
CID 163690582
CID 174015783
CID 174015783
CID 174018386
CID 174018386
CID 174016876
CID 174016876

Frequently Asked Questions

What is the IUPAC name of CID 174133044?
The IUPAC name of CID 174133044 (CID 174133044) is not available.
What is the SMILES notation for CID 174133044?
The canonical SMILES for CID 174133044 is Cc1cc2c(cc1Nc1ccc(-c3ccccc3)cc1-c1cc3oc4ccccc4c3c3c1[B]c1ccc(-c4ccccc4)cc1N3c1cc3c(cc1C)C(C)(C)CCC3(C)C)C(C)(C)CCC2(C)C.
What is the InChIKey of CID 174133044?
The InChIKey is ZDWLOAVQJVZJFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H64BN2O/c1-40-33-49-51(65(7,8)31-29-63(49,3)4)38-55(40)68-54-28-26-44(42-19-13-11-14-20-42)35-47(54)48-37-59-60(46-23-17-18-24-58(46)70-59)62-61(48)67-53-27-25-45(43-21-15-12-16-22-43)36-57(53)69(62)56-39-52-50(34-41(56)2)64(5,6)30-32-66(52,9)10/h11-28,33-39,68H,29-32H2,1-10H3.
What are the key properties of CID 174133044?
CID 174133044 has a molecular weight of 912.06 g/mol, XLogP of 17.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174133044 is sourced from PubChem (CID 174133044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).