CID 59112413

C132H110 — CID 59112413

IUPAC—
SMILESCC1CCCC2(C)CCCC3(C)CCCC4(C)CCCC5(C)C(C)C6C7C8C9C%10CC%11C%12C%13C%14C%15C%16C%17C%18C%19C%20C%21C%22C%23C%24C%25C%26CC%27C%28C%29C%30C1CCCC21CCCC32CCCC43CCCC65C74C5C6C7C3%31C3C%32C%33C2%34C2C%35C%36C1%37C1C%38C%30C%29%30C%28%29C%27%26C%25%26C%24%25C%23%24C%22%23C%21%22C%20%21C%19%20C%18%19C%17%18C%16%17C%15%16C%14%15C%13%14C%12%13C%10%11C9%10C84C54C65C76C%317C38C%323C%339C%34%11C2%12C%352C%36%27C%37%28C1%31C%38%30C%29%26C%25%31C%24%28C%23%27C%222C%21%12C%20%11C%199C%183C%178C%167C%156C%145C%10%134
InChIInChI=1S/C132H110/c1-33-15-7-17-73(3)18-9-19-74(4)20-10-21-75(5)22-11-23-76(6)34(2)41-48-49-43-38-32-39-45-50-52-60-57-56-59-61-58-55-54-53-51-44-37-31-36-42-46-40-35(33)16-8-24-77(73)25-12-26-78(74)27-13-28-79(75)29-14-30-80(41,76)84(48)67-63-68-86(79)71-65-72-87(78)70-64-69-85(77)66-62-47(40)83(46)88(42)81(36,37)91(44)95(51)103(53)99(54)97(55)101(58)105(61)102(59)98(56)100(57)104(60)96(52)94(50)92(45)82(38,39)90(43)89(49,84)109(67)106(63)111(68)117(86)113(71)108(65)115(72)118(87)114(70)107(64)112(69)116(85)110(66)93(62,83)119(88,91)124(95,110)130(103,116)126(99,112)122(97,107)128(101,114)132(105,118)129(102,115)123(98,108)127(100,113)131(104,117)125(96,111)121(94,106)120(90,92)109/h33-72H,7-32H2,1-6H3
InChIKeyMOKMPANCRJIKTK-UHFFFAOYSA-N
MW1696.33 g/mol
LogP19.60
Rot. Bonds

About CID 59112413

CID 59112413 (PubChem CID 59112413) has the molecular formula C132H110 and a molecular weight of 1696.33 g/mol.

Molecular Properties

Compound NameCID 59112413
PubChem CID59112413
Molecular FormulaC132H110
Molecular Weight1696.33 g/mol
Exact Mass1694.86
IUPAC Name—
SMILESCC1CCCC2(C)CCCC3(C)CCCC4(C)CCCC5(C)C(C)C6C7C8C9C%10CC%11C%12C%13C%14C%15C%16C%17C%18C%19C%20C%21C%22C%23C%24C%25C%26CC%27C%28C%29C%30C1CCCC21CCCC32CCCC43CCCC65C74C5C6C7C3%31C3C%32C%33C2%34C2C%35C%36C1%37C1C%38C%30C%29%30C%28%29C%27%26C%25%26C%24%25C%23%24C%22%23C%21%22C%20%21C%19%20C%18%19C%17%18C%16%17C%15%16C%14%15C%13%14C%12%13C%10%11C9%10C84C54C65C76C%317C38C%323C%339C%34%11C2%12C%352C%36%27C%37%28C1%31C%38%30C%29%26C%25%31C%24%28C%23%27C%222C%21%12C%20%11C%199C%183C%178C%167C%156C%145C%10%134
InChIInChI=1S/C132H110/c1-33-15-7-17-73(3)18-9-19-74(4)20-10-21-75(5)22-11-23-76(6)34(2)41-48-49-43-38-32-39-45-50-52-60-57-56-59-61-58-55-54-53-51-44-37-31-36-42-46-40-35(33)16-8-24-77(73)25-12-26-78(74)27-13-28-79(75)29-14-30-80(41,76)84(48)67-63-68-86(79)71-65-72-87(78)70-64-69-85(77)66-62-47(40)83(46)88(42)81(36,37)91(44)95(51)103(53)99(54)97(55)101(58)105(61)102(59)98(56)100(57)104(60)96(52)94(50)92(45)82(38,39)90(43)89(49,84)109(67)106(63)111(68)117(86)113(71)108(65)115(72)118(87)114(70)107(64)112(69)116(85)110(66)93(62,83)119(88,91)124(95,110)130(103,116)126(99,112)122(97,107)128(101,114)132(105,118)129(102,115)123(98,108)127(100,113)131(104,117)125(96,111)121(94,106)120(90,92)109/h33-72H,7-32H2,1-6H3
InChIKeyMOKMPANCRJIKTK-UHFFFAOYSA-N
XLogP19.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001696.33
LogP ≤ 519.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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1,13,14,15,16,17,18-heptamethyl-1,2,3,4,4a,5,5a,6,6a,7,7a,8,8a,9,9a,10,11,12,13,13a,14,14a,15,15a,16,16a,17,17a,18,18a-triacontahydroheptacene;triacontacyclo[16.4.4.34,25.25,6.210,11.215,16.17,9.112,14.117,26.03,23.020,26.021,25.022,24.428,29.023,30.024,29.027,28.027,31.030,38.031,42.032,33.032,41.033,34.034,41.035,36.035,40.036,37.037,40.038,39.039,42]dotetracontane
CID 162010293

Frequently Asked Questions

What is the IUPAC name of CID 59112413?
The IUPAC name of CID 59112413 (CID 59112413) is not available.
What is the SMILES notation for CID 59112413?
The canonical SMILES for CID 59112413 is CC1CCCC2(C)CCCC3(C)CCCC4(C)CCCC5(C)C(C)C6C7C8C9C%10CC%11C%12C%13C%14C%15C%16C%17C%18C%19C%20C%21C%22C%23C%24C%25C%26CC%27C%28C%29C%30C1CCCC21CCCC32CCCC43CCCC65C74C5C6C7C3%31C3C%32C%33C2%34C2C%35C%36C1%37C1C%38C%30C%29%30C%28%29C%27%26C%25%26C%24%25C%23%24C%22%23C%21%22C%20%21C%19%20C%18%19C%17%18C%16%17C%15%16C%14%15C%13%14C%12%13C%10%11C9%10C84C54C65C76C%317C38C%323C%339C%34%11C2%12C%352C%36%27C%37%28C1%31C%38%30C%29%26C%25%31C%24%28C%23%27C%222C%21%12C%20%11C%199C%183C%178C%167C%156C%145C%10%134.
What is the InChIKey of CID 59112413?
The InChIKey is MOKMPANCRJIKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C132H110/c1-33-15-7-17-73(3)18-9-19-74(4)20-10-21-75(5)22-11-23-76(6)34(2)41-48-49-43-38-32-39-45-50-52-60-57-56-59-61-58-55-54-53-51-44-37-31-36-42-46-40-35(33)16-8-24-77(73)25-12-26-78(74)27-13-28-79(75)29-14-30-80(41,76)84(48)67-63-68-86(79)71-65-72-87(78)70-64-69-85(77)66-62-47(40)83(46)88(42)81(36,37)91(44)95(51)103(53)99(54)97(55)101(58)105(61)102(59)98(56)100(57)104(60)96(52)94(50)92(45)82(38,39)90(43)89(49,84)109(67)106(63)111(68)117(86)113(71)108(65)115(72)118(87)114(70)107(64)112(69)116(85)110(66)93(62,83)119(88,91)124(95,110)130(103,116)126(99,112)122(97,107)128(101,114)132(105,118)129(102,115)123(98,108)127(100,113)131(104,117)125(96,111)121(94,106)120(90,92)109/h33-72H,7-32H2,1-6H3.
What are the key properties of CID 59112413?
CID 59112413 has a molecular weight of 1696.33 g/mol, XLogP of 19.60, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59112413 is sourced from PubChem (CID 59112413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).