CID 20714832

C80H36 — CID 20714832

IUPAC—
SMILESC1C2C3C4C5C6C7CC8C9C%10C%11C%12C%13C%14C%15CC%16C%17C%18C%19C%20C%21CC%22C%23C%24C%25C%26C%27C%28C1C21C32C43C54C65C78C96C%107C%118C%129C%13%10C%14%11C%16%15C%17%12C%18%13C%19%14C%20%15C%21%22C%23%16C%24%17C%25%18C%26%19C%27%20C%281C21C32C43C56C74C85C96C%107C%12%11C%138C%149C%15%16C%17%10C%18%11C%19%12C%201C21C34C52C%121C%111C9%10C87C621
InChIInChI=1S/C80H36/c1-5-13-21-22-14-6-2-10-19-27-31-32-28-20-12-4-8-16-24-23-15-7-3-11-18-26-30-29-25-17-9(1)33(5)37(13)45(21)46(22)38(14)34(6,10)43(19)51(27)55(31)56(32)52(28)44(20)36(8,12)40(16)48(24)47(23)39(15)35(7,11)42(18)50(26)54(30)53(29)49(25)41(17,33)57(37)61(45)62(46)58(38,43)67(51)71(55)72(56)68(52)60(40,44)64(48)63(47)59(39,42)66(50)70(54)69(53)65(49,57)73(61)74(62,67)79(71)77(69,73)78(70)75(63,66)76(64,68)80(72,78)79/h5-32H,1-4H2
InChIKeyHDGKJGXUISKRKI-UHFFFAOYSA-N
MW997.17 g/mol
LogP5.49
Rot. Bonds

About CID 20714832

CID 20714832 (PubChem CID 20714832) has the molecular formula C80H36 and a molecular weight of 997.17 g/mol.

Molecular Properties

Compound NameCID 20714832
PubChem CID20714832
Molecular FormulaC80H36
Molecular Weight997.17 g/mol
Exact Mass996.28
IUPAC Name—
SMILESC1C2C3C4C5C6C7CC8C9C%10C%11C%12C%13C%14C%15CC%16C%17C%18C%19C%20C%21CC%22C%23C%24C%25C%26C%27C%28C1C21C32C43C54C65C78C96C%107C%118C%129C%13%10C%14%11C%16%15C%17%12C%18%13C%19%14C%20%15C%21%22C%23%16C%24%17C%25%18C%26%19C%27%20C%281C21C32C43C56C74C85C96C%107C%12%11C%138C%149C%15%16C%17%10C%18%11C%19%12C%201C21C34C52C%121C%111C9%10C87C621
InChIInChI=1S/C80H36/c1-5-13-21-22-14-6-2-10-19-27-31-32-28-20-12-4-8-16-24-23-15-7-3-11-18-26-30-29-25-17-9(1)33(5)37(13)45(21)46(22)38(14)34(6,10)43(19)51(27)55(31)56(32)52(28)44(20)36(8,12)40(16)48(24)47(23)39(15)35(7,11)42(18)50(26)54(30)53(29)49(25)41(17,33)57(37)61(45)62(46)58(38,43)67(51)71(55)72(56)68(52)60(40,44)64(48)63(47)59(39,42)66(50)70(54)69(53)65(49,57)73(61)74(62,67)79(71)77(69,73)78(70)75(63,66)76(64,68)80(72,78)79/h5-32H,1-4H2
InChIKeyHDGKJGXUISKRKI-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.17
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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[(2R)-butan-2-yl]-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
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Bis((1S,2R,3S,5S)-2,6,6-trimethylbicyclo[3.1.1]heptan-3-yl)borane
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(-)-Diisopinocampheyl borane
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CID 12482044
Paylan
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CID 57775247
CID 57775247
methyl-bis[(1R,2S,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]borane
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2-(Fluoromethyl)octacosacyclo[17.3.3.24,24.26,7.210,11.212,15.216,17.118,25.03,23.021,25.022,24.35,30.131,33.08,34.014,32.023,28.026,27.026,29.027,39.028,40.029,39.030,31.032,33.034,35.035,37.036,38.036,40.037,38]tetracontane
CID 132034050
bis(1-tert-butyl-3-propan-2-ylcyclobutane);1,1-diethyl-3-propan-2-ylcyclobutane;1,1-difluoro-4-(2-methylpropyl)cyclohexane;2,6-dimethylheptane;1,1-dimethyl-4-(2-methylpropyl)cyclohexane;2,7-dimethyloctane;[(2S)-3-methylbutan-2-yl]cyclohexane;[(2R)-3-methylbutan-2-yl]cyclohexane;1-methyl-4-(2-methylpropyl)cyclohexane;2-methylnonane;1-(2-methylpropyl)bicyclo[2.2.2]octane;2-methylpropylcyclohexane;2-methyl-4-propylheptane;2-(2-methylpropyl)spiro[3.3]heptane;7-(2-methylpropyl)spiro[3.5]nonane;2,5,5-trimethylheptane
CID 165004722

Frequently Asked Questions

What is the IUPAC name of CID 20714832?
The IUPAC name of CID 20714832 (CID 20714832) is not available.
What is the SMILES notation for CID 20714832?
The canonical SMILES for CID 20714832 is C1C2C3C4C5C6C7CC8C9C%10C%11C%12C%13C%14C%15CC%16C%17C%18C%19C%20C%21CC%22C%23C%24C%25C%26C%27C%28C1C21C32C43C54C65C78C96C%107C%118C%129C%13%10C%14%11C%16%15C%17%12C%18%13C%19%14C%20%15C%21%22C%23%16C%24%17C%25%18C%26%19C%27%20C%281C21C32C43C56C74C85C96C%107C%12%11C%138C%149C%15%16C%17%10C%18%11C%19%12C%201C21C34C52C%121C%111C9%10C87C621.
What is the InChIKey of CID 20714832?
The InChIKey is HDGKJGXUISKRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H36/c1-5-13-21-22-14-6-2-10-19-27-31-32-28-20-12-4-8-16-24-23-15-7-3-11-18-26-30-29-25-17-9(1)33(5)37(13)45(21)46(22)38(14)34(6,10)43(19)51(27)55(31)56(32)52(28)44(20)36(8,12)40(16)48(24)47(23)39(15)35(7,11)42(18)50(26)54(30)53(29)49(25)41(17,33)57(37)61(45)62(46)58(38,43)67(51)71(55)72(56)68(52)60(40,44)64(48)63(47)59(39,42)66(50)70(54)69(53)65(49,57)73(61)74(62,67)79(71)77(69,73)78(70)75(63,66)76(64,68)80(72,78)79/h5-32H,1-4H2.
What are the key properties of CID 20714832?
CID 20714832 has a molecular weight of 997.17 g/mol, XLogP of 5.49, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20714832 is sourced from PubChem (CID 20714832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).