CID 71659040

C68H92N2O4 — CID 71659040

IUPAC—
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)c2cc(C#C[C]3[CH][CH][CH][CH]3)c3c4c(cc(C#C[C]5[CH][CH][CH][CH]5)c(c24)C1=O)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C3=O
InChIInChI=1S/C68H92N2O4/c1-5-9-13-17-21-23-27-31-43-55(41-29-25-19-15-11-7-3)51-69-65(71)59-49-58(48-46-54-39-35-36-40-54)62-64-60(50-57(61(63(59)64)67(69)73)47-45-53-37-33-34-38-53)66(72)70(68(62)74)52-56(42-30-26-20-16-12-8-4)44-32-28-24-22-18-14-10-6-2/h33-40,49-50,55-56H,5-32,41-44,51-52H2,1-4H3
InChIKeyCVAAJZIJEBGTSW-UHFFFAOYSA-N
MW1001.49 g/mol
LogP17.34
Rot. Bonds36

About CID 71659040

CID 71659040 (PubChem CID 71659040) has the molecular formula C68H92N2O4 and a molecular weight of 1001.49 g/mol.

Molecular Properties

Compound NameCID 71659040
PubChem CID71659040
Molecular FormulaC68H92N2O4
Molecular Weight1001.49 g/mol
Exact Mass1000.71
IUPAC Name—
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)c2cc(C#C[C]3[CH][CH][CH][CH]3)c3c4c(cc(C#C[C]5[CH][CH][CH][CH]5)c(c24)C1=O)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C3=O
InChIInChI=1S/C68H92N2O4/c1-5-9-13-17-21-23-27-31-43-55(41-29-25-19-15-11-7-3)51-69-65(71)59-49-58(48-46-54-39-35-36-40-54)62-64-60(50-57(61(63(59)64)67(69)73)47-45-53-37-33-34-38-53)66(72)70(68(62)74)52-56(42-30-26-20-16-12-8-4)44-32-28-24-22-18-14-10-6-2/h33-40,49-50,55-56H,5-32,41-44,51-52H2,1-4H3
InChIKeyCVAAJZIJEBGTSW-UHFFFAOYSA-N
XLogP17.34
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001001.49
LogP ≤ 517.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,9-dibromo-6,13-bis(2-hexyloctyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 139034530
2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 101499926
4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde
CID 102235855
2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione
CID 139255366
4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione
CID 102498716
ethyl 3-[22-but-1-ynyl-7,18-bis(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]prop-2-ynoate
CID 58321638
14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone
CID 126628656
6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 16717830
2-(2-ethylhexyl)-6,7-dimethylbenzo[de]isoquinoline-1,3-dione
CID 157287985
11,14,22,26-tetrachloro-7,18-bis(2-ethylhexyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 59194256
5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione
CID 142734903
10-[7-[7,18-bis(2-hexyldecyl)-6,8,17-trioxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-10-yl]-2-benzothiophen-4-yl]-7,18-bis(2-hexyldecyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 140959350

Frequently Asked Questions

What is the IUPAC name of CID 71659040?
The IUPAC name of CID 71659040 (CID 71659040) is not available.
What is the SMILES notation for CID 71659040?
The canonical SMILES for CID 71659040 is CCCCCCCCCCC(CCCCCCCC)CN1C(=O)c2cc(C#C[C]3[CH][CH][CH][CH]3)c3c4c(cc(C#C[C]5[CH][CH][CH][CH]5)c(c24)C1=O)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C3=O.
What is the InChIKey of CID 71659040?
The InChIKey is CVAAJZIJEBGTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H92N2O4/c1-5-9-13-17-21-23-27-31-43-55(41-29-25-19-15-11-7-3)51-69-65(71)59-49-58(48-46-54-39-35-36-40-54)62-64-60(50-57(61(63(59)64)67(69)73)47-45-53-37-33-34-38-53)66(72)70(68(62)74)52-56(42-30-26-20-16-12-8-4)44-32-28-24-22-18-14-10-6-2/h33-40,49-50,55-56H,5-32,41-44,51-52H2,1-4H3.
What are the key properties of CID 71659040?
CID 71659040 has a molecular weight of 1001.49 g/mol, XLogP of 17.34, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 71659040 is sourced from PubChem (CID 71659040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).