CID 174017878

C68H58BN2O2 — CID 174017878

IUPAC—
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)oc1c(Nc2ccc4c(oc5cc6c(cc54)C(C)(C)CCC6(C)C)c2-c2cc(-c4ccccc4)cc4c2[B]c2cccc5c6ccc7ccccc7c6n-4c25)cccc13
InChIInChI=1S/C68H58BN2O2/c1-65(2)28-30-67(5,6)51-36-57-46(34-49(51)65)44-21-15-23-55(63(44)72-57)70-54-27-26-45-47-35-50-52(68(7,8)31-29-66(50,3)4)37-58(47)73-64(45)59(54)48-32-40(38-16-10-9-11-17-38)33-56-60(48)69-53-22-14-20-42-43-25-24-39-18-12-13-19-41(39)61(43)71(56)62(42)53/h9-27,32-37,70H,28-31H2,1-8H3
InChIKeyKNVGRSGLHWWKTA-UHFFFAOYSA-N
MW946.04 g/mol
LogP17.48
Rot. Bonds4

About CID 174017878

CID 174017878 (PubChem CID 174017878) has the molecular formula C68H58BN2O2 and a molecular weight of 946.04 g/mol.

Molecular Properties

Compound NameCID 174017878
PubChem CID174017878
Molecular FormulaC68H58BN2O2
Molecular Weight946.04 g/mol
Exact Mass945.46
IUPAC Name—
SMILESCC1(C)CCC(C)(C)c2cc3c(cc21)oc1c(Nc2ccc4c(oc5cc6c(cc54)C(C)(C)CCC6(C)C)c2-c2cc(-c4ccccc4)cc4c2[B]c2cccc5c6ccc7ccccc7c6n-4c25)cccc13
InChIInChI=1S/C68H58BN2O2/c1-65(2)28-30-67(5,6)51-36-57-46(34-49(51)65)44-21-15-23-55(63(44)72-57)70-54-27-26-45-47-35-50-52(68(7,8)31-29-66(50,3)4)37-58(47)73-64(45)59(54)48-32-40(38-16-10-9-11-17-38)33-56-60(48)69-53-22-14-20-42-43-25-24-39-18-12-13-19-41(39)61(43)71(56)62(42)53/h9-27,32-37,70H,28-31H2,1-8H3
InChIKeyKNVGRSGLHWWKTA-UHFFFAOYSA-N
XLogP17.48
TPSA43.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.04
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 174017234
CID 174017234
CID 174017892
CID 174017892
CID 174018023
CID 174018023
CID 174018022
CID 174018022
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
29,29,32,32-tetramethyl-40-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-20-phenyl-25-oxa-17,40-diaza-1-boraundecacyclo[20.18.1.12,6.07,16.09,14.018,41.023,39.024,36.026,35.028,33.017,42]dotetraconta-2(42),3,5,7,9,11,13,15,18,20,22(41),23(39),24(36),26,28(33),34,37-heptadecaene
CID 174127225
CID 174016669
CID 174016669
CID 174016334
CID 174016334
CID 174017719
CID 174017719
CID 174017585
CID 174017585
7,7,10,10-tetramethyl-14-phenyl-18-(4-phenylphenyl)-14,18-diazaheptacyclo[15.11.0.03,15.04,13.06,11.019,28.020,25]octacosa-1,3(15),4,6(11),12,16,19(28),20,22,24,26-undecaene
CID 177086675
CID 174016876
CID 174016876

Frequently Asked Questions

What is the IUPAC name of CID 174017878?
The IUPAC name of CID 174017878 (CID 174017878) is not available.
What is the SMILES notation for CID 174017878?
The canonical SMILES for CID 174017878 is CC1(C)CCC(C)(C)c2cc3c(cc21)oc1c(Nc2ccc4c(oc5cc6c(cc54)C(C)(C)CCC6(C)C)c2-c2cc(-c4ccccc4)cc4c2[B]c2cccc5c6ccc7ccccc7c6n-4c25)cccc13.
What is the InChIKey of CID 174017878?
The InChIKey is KNVGRSGLHWWKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H58BN2O2/c1-65(2)28-30-67(5,6)51-36-57-46(34-49(51)65)44-21-15-23-55(63(44)72-57)70-54-27-26-45-47-35-50-52(68(7,8)31-29-66(50,3)4)37-58(47)73-64(45)59(54)48-32-40(38-16-10-9-11-17-38)33-56-60(48)69-53-22-14-20-42-43-25-24-39-18-12-13-19-41(39)61(43)71(56)62(42)53/h9-27,32-37,70H,28-31H2,1-8H3.
What are the key properties of CID 174017878?
CID 174017878 has a molecular weight of 946.04 g/mol, XLogP of 17.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174017878 is sourced from PubChem (CID 174017878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).