CID 167115233

C80H65N3 — CID 167115233

IUPAC—
SMILESCC1(C)CCC2(CCCCC2)c2c(C#N)cc3c(c21)c1cc2c(c4c5c6c(c(C#N)cc5n3c14)C1(CCCCC1)CCC6(C)C)C1(c3ccccc3-c3ccccc31)c1cc3c(cc1-2)C1(c2ccccc2-c2ccccc21)c1ccccc1-3
InChIInChI=1S/C80H65N3/c1-75(2)35-37-77(31-17-5-18-32-77)69-46(44-81)39-64-66(72(69)75)56-41-55-54-43-62-53(52-25-11-14-28-59(52)79(62)57-26-12-7-21-48(57)49-22-8-13-27-58(49)79)42-63(54)80(60-29-15-9-23-50(60)51-24-10-16-30-61(51)80)71(55)68-67-65(83(64)74(56)68)40-47(45-82)70-73(67)76(3,4)36-38-78(70)33-19-6-20-34-78/h7-16,21-30,39-43H,5-6,17-20,31-38H2,1-4H3
InChIKeyOGJZZVWKWJZRFE-UHFFFAOYSA-N
MW1068.42 g/mol
LogP19.81
Rot. Bonds

About CID 167115233

CID 167115233 (PubChem CID 167115233) has the molecular formula C80H65N3 and a molecular weight of 1068.42 g/mol.

Molecular Properties

Compound NameCID 167115233
PubChem CID167115233
Molecular FormulaC80H65N3
Molecular Weight1068.42 g/mol
Exact Mass1067.52
IUPAC Name—
SMILESCC1(C)CCC2(CCCCC2)c2c(C#N)cc3c(c21)c1cc2c(c4c5c6c(c(C#N)cc5n3c14)C1(CCCCC1)CCC6(C)C)C1(c3ccccc3-c3ccccc31)c1cc3c(cc1-2)C1(c2ccccc2-c2ccccc21)c1ccccc1-3
InChIInChI=1S/C80H65N3/c1-75(2)35-37-77(31-17-5-18-32-77)69-46(44-81)39-64-66(72(69)75)56-41-55-54-43-62-53(52-25-11-14-28-59(52)79(62)57-26-12-7-21-48(57)49-22-8-13-27-58(49)79)42-63(54)80(60-29-15-9-23-50(60)51-24-10-16-30-61(51)80)71(55)68-67-65(83(64)74(56)68)40-47(45-82)70-73(67)76(3,4)36-38-78(70)33-19-6-20-34-78/h7-16,21-30,39-43H,5-6,17-20,31-38H2,1-4H3
InChIKeyOGJZZVWKWJZRFE-UHFFFAOYSA-N
XLogP19.81
TPSA51.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001068.42
LogP ≤ 519.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6,6,13,13,23,23,30,30-octamethyl-1-azanonacyclo[18.14.1.02,15.05,14.07,12.016,35.021,34.022,31.024,29]pentatriaconta-2(15),3,5(14),7,9,11,16(35),17,19,21(34),22(31),24,26,28,32-pentadecaene-4,32-dicarbonitrile
CID 164528579
CID 169156606
CID 169156606
1,11,18,28-tetramethyl-23-azatridecacyclo[26.6.6.611,18.14,23.02,27.03,24.09,22.010,19.012,17.029,34.035,40.08,41.042,47]heptatetraconta-2(27),3(24),4(41),5,7,9(22),10(19),12,14,16,20,25,29,31,33,35,37,39,42,44,46-henicosaene-20,26-dicarbonitrile
CID 171410726
34-oxospiro[30-azatetradecacyclo[33.6.6.15,30.119,23.121,25.02,33.04,31.07,15.08,13.017,29.018,26.036,41.042,47.016,48]pentaconta-2(33),3,5,7(15),8,10,12,16(48),17(29),18(26),27,31,36,38,40,42,44,46-octadecaene-14,9'-fluorene]-27-carbonitrile
CID 171410867
17,17-dimethyl-8-azaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2(7),3,5,9(14),10,12,15(26),16(24),18,20,22-dodecaene-5,11-dicarbonitrile
CID 164528712
CID 164528770
CID 164528770
spiro[8,27-diazaundecacyclo[25.10.1.18,15.02,26.03,23.05,22.07,20.09,14.028,33.034,38.019,39]nonatriaconta-1(37),2(26),3(23),5(22),6,9,11,13,15(39),16,18,20,24,28,30,32,34(38),35-octadecaene-4,9'-fluorene]
CID 176726901
CID 167114981
CID 167114981
CID 169156425
CID 169156425
CID 164528882
CID 164528882
CID 167115175
CID 167115175
spiro[23,26,29-triazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.04,9.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),4,6,8,11,13,22,24,27,29,38-dodecaene-3,9'-fluorene]
CID 171402784

Frequently Asked Questions

What is the IUPAC name of CID 167115233?
The IUPAC name of CID 167115233 (CID 167115233) is not available.
What is the SMILES notation for CID 167115233?
The canonical SMILES for CID 167115233 is CC1(C)CCC2(CCCCC2)c2c(C#N)cc3c(c21)c1cc2c(c4c5c6c(c(C#N)cc5n3c14)C1(CCCCC1)CCC6(C)C)C1(c3ccccc3-c3ccccc31)c1cc3c(cc1-2)C1(c2ccccc2-c2ccccc21)c1ccccc1-3.
What is the InChIKey of CID 167115233?
The InChIKey is OGJZZVWKWJZRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H65N3/c1-75(2)35-37-77(31-17-5-18-32-77)69-46(44-81)39-64-66(72(69)75)56-41-55-54-43-62-53(52-25-11-14-28-59(52)79(62)57-26-12-7-21-48(57)49-22-8-13-27-58(49)79)42-63(54)80(60-29-15-9-23-50(60)51-24-10-16-30-61(51)80)71(55)68-67-65(83(64)74(56)68)40-47(45-82)70-73(67)76(3,4)36-38-78(70)33-19-6-20-34-78/h7-16,21-30,39-43H,5-6,17-20,31-38H2,1-4H3.
What are the key properties of CID 167115233?
CID 167115233 has a molecular weight of 1068.42 g/mol, XLogP of 19.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167115233 is sourced from PubChem (CID 167115233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).