CID 140616646

C103H80 — CID 140616646

IUPAC—
SMILESC1C2C3C1C1C4CC5C6C7C8C9C%10C%11C%12C%13C%14C%15C%16C%17C%18C%19C%20C%21C%22C%23C%24C%25CC%26CC%27C%28C%29C%30C%31C%32C%33C%34C%35C%36C%37C%38C%39C2C3C%39C%38C%37C%36C%35C%34C%33C%322C%31C%303C%29C%28%29C%27C%27C%26C%25%26C%27%29C%25C%27C%28C3%29C3C%30C%31C%32C%33C%34C2%35C2C%36C%37C%38C%39C%40C%41C%42C1C45C6%42C7%41C8%40C9%39C%10%38C%11%37C%12%36C%132C%14%35C%15%34C%16%33C%17%32C%18%31C%19%30C%203C%21%29C%22%28C%23%27C%24%25%26
InChIInChI=1S/C103H80/c1-5-2-11-35-42-57-64-58-54-50-51-55-60-65-59-53-49-48-46-44-41-34-10-4-9-13-6-3-7-12(6)15-14(7)16-17(15)19-18(16)20-21(19)23-22(20)24-25(23)27-26(24)28-36(27)79-37(28)30-38-29-32-8(1)33-40-31(5)81(11)94(40)75-69-76-99(57,93(42,69)95(35,75)81)103(64)98(58)74(101(76,103)80(38,71(30)79)70(29)78(32,33)94)68-63-62-67-73-97(60,91(55,67)88(51,62)89(50,63)92(54,68)98)102(65)96(59)72(100(73,79)102)66-61-56-52-47-45-43-39(13)77(9,10)82(34,43)83(41,45)84(44,47)85(46,52)86(48,56)87(49,61)90(53,66)96/h5-76H,1-4H2
InChIKeyRDEMAVMCUSVXCD-UHFFFAOYSA-N
MW1317.77 g/mol
LogP10.42
Rot. Bonds

About CID 140616646

CID 140616646 (PubChem CID 140616646) has the molecular formula C103H80 and a molecular weight of 1317.77 g/mol.

Molecular Properties

Compound NameCID 140616646
PubChem CID140616646
Molecular FormulaC103H80
Molecular Weight1317.77 g/mol
Exact Mass1316.63
IUPAC Name—
SMILESC1C2C3C1C1C4CC5C6C7C8C9C%10C%11C%12C%13C%14C%15C%16C%17C%18C%19C%20C%21C%22C%23C%24C%25CC%26CC%27C%28C%29C%30C%31C%32C%33C%34C%35C%36C%37C%38C%39C2C3C%39C%38C%37C%36C%35C%34C%33C%322C%31C%303C%29C%28%29C%27C%27C%26C%25%26C%27%29C%25C%27C%28C3%29C3C%30C%31C%32C%33C%34C2%35C2C%36C%37C%38C%39C%40C%41C%42C1C45C6%42C7%41C8%40C9%39C%10%38C%11%37C%12%36C%132C%14%35C%15%34C%16%33C%17%32C%18%31C%19%30C%203C%21%29C%22%28C%23%27C%24%25%26
InChIInChI=1S/C103H80/c1-5-2-11-35-42-57-64-58-54-50-51-55-60-65-59-53-49-48-46-44-41-34-10-4-9-13-6-3-7-12(6)15-14(7)16-17(15)19-18(16)20-21(19)23-22(20)24-25(23)27-26(24)28-36(27)79-37(28)30-38-29-32-8(1)33-40-31(5)81(11)94(40)75-69-76-99(57,93(42,69)95(35,75)81)103(64)98(58)74(101(76,103)80(38,71(30)79)70(29)78(32,33)94)68-63-62-67-73-97(60,91(55,67)88(51,62)89(50,63)92(54,68)98)102(65)96(59)72(100(73,79)102)66-61-56-52-47-45-43-39(13)77(9,10)82(34,43)83(41,45)84(44,47)85(46,52)86(48,56)87(49,61)90(53,66)96/h5-76H,1-4H2
InChIKeyRDEMAVMCUSVXCD-UHFFFAOYSA-N
XLogP10.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001317.77
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 140616646?
The IUPAC name of CID 140616646 (CID 140616646) is not available.
What is the SMILES notation for CID 140616646?
The canonical SMILES for CID 140616646 is C1C2C3C1C1C4CC5C6C7C8C9C%10C%11C%12C%13C%14C%15C%16C%17C%18C%19C%20C%21C%22C%23C%24C%25CC%26CC%27C%28C%29C%30C%31C%32C%33C%34C%35C%36C%37C%38C%39C2C3C%39C%38C%37C%36C%35C%34C%33C%322C%31C%303C%29C%28%29C%27C%27C%26C%25%26C%27%29C%25C%27C%28C3%29C3C%30C%31C%32C%33C%34C2%35C2C%36C%37C%38C%39C%40C%41C%42C1C45C6%42C7%41C8%40C9%39C%10%38C%11%37C%12%36C%132C%14%35C%15%34C%16%33C%17%32C%18%31C%19%30C%203C%21%29C%22%28C%23%27C%24%25%26.
What is the InChIKey of CID 140616646?
The InChIKey is RDEMAVMCUSVXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H80/c1-5-2-11-35-42-57-64-58-54-50-51-55-60-65-59-53-49-48-46-44-41-34-10-4-9-13-6-3-7-12(6)15-14(7)16-17(15)19-18(16)20-21(19)23-22(20)24-25(23)27-26(24)28-36(27)79-37(28)30-38-29-32-8(1)33-40-31(5)81(11)94(40)75-69-76-99(57,93(42,69)95(35,75)81)103(64)98(58)74(101(76,103)80(38,71(30)79)70(29)78(32,33)94)68-63-62-67-73-97(60,91(55,67)88(51,62)89(50,63)92(54,68)98)102(65)96(59)72(100(73,79)102)66-61-56-52-47-45-43-39(13)77(9,10)82(34,43)83(41,45)84(44,47)85(46,52)86(48,56)87(49,61)90(53,66)96/h5-76H,1-4H2.
What are the key properties of CID 140616646?
CID 140616646 has a molecular weight of 1317.77 g/mol, XLogP of 10.42, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140616646 is sourced from PubChem (CID 140616646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).