CID 140616644

C92H76 — CID 140616644

IUPAC—
SMILESC1C2C3C1C1C4CC5C6C7C8C9C%10C%11C%12C%13C%14CC%15C%16C%17C%18CC%19C%20C%21C%22CC%23CC%24C%25C%26C%27C%28C%29C%30C%31C%32C%33C2C3C%33C%32C%31C%30C%292C%28C%273C%26C%25%26C%24C%24C%23C%22%23C%24%26C%22C%24C%25CC3%26C3C%27C%28CC%29C%30C%31C2%32C2C%33C%34C%35C%36C1C45C6%36C7%35C8%34C9%33C%102C%11%32C%12%31C%13%30C%14%29C%15%28C%16%27C%173C%18%26C%19%25C%20%24C%21%22%23
InChIInChI=1S/C92H76/c1-9-2-15-42-41-18-7-21-44-40-16-5-17-43-54-61-59-58-56-53-39-14-4-13-24-10-3-11-23(10)26-25(11)27-28(26)30-29(27)31-32(30)48-33(31)49-35-50-34-37-12(1)38-52-36(9)77(15)85(52)66-47-22-8-69-65-45-19-6-20-46-67-88(54,80(43,46)75(17,20)74(16,19)79(40,45)87(44,65)91(21,69)76(18,22)81(41,47)86(42,66)77)92(61)89(59)68(90(67,92)72(48,49)64(35)73(50,69)63(34)71(37,38)85)62-60-57-55-51(24)70(13,14)78(39,55)82(53,57)83(56,60)84(58,62)89/h9-68H,1-8H2
InChIKeyHRXDCVNLQHPZHC-UHFFFAOYSA-N
MW1181.62 g/mol
LogP10.50
Rot. Bonds

About CID 140616644

CID 140616644 (PubChem CID 140616644) has the molecular formula C92H76 and a molecular weight of 1181.62 g/mol.

Molecular Properties

Compound NameCID 140616644
PubChem CID140616644
Molecular FormulaC92H76
Molecular Weight1181.62 g/mol
Exact Mass1180.59
IUPAC Name—
SMILESC1C2C3C1C1C4CC5C6C7C8C9C%10C%11C%12C%13C%14CC%15C%16C%17C%18CC%19C%20C%21C%22CC%23CC%24C%25C%26C%27C%28C%29C%30C%31C%32C%33C2C3C%33C%32C%31C%30C%292C%28C%273C%26C%25%26C%24C%24C%23C%22%23C%24%26C%22C%24C%25CC3%26C3C%27C%28CC%29C%30C%31C2%32C2C%33C%34C%35C%36C1C45C6%36C7%35C8%34C9%33C%102C%11%32C%12%31C%13%30C%14%29C%15%28C%16%27C%173C%18%26C%19%25C%20%24C%21%22%23
InChIInChI=1S/C92H76/c1-9-2-15-42-41-18-7-21-44-40-16-5-17-43-54-61-59-58-56-53-39-14-4-13-24-10-3-11-23(10)26-25(11)27-28(26)30-29(27)31-32(30)48-33(31)49-35-50-34-37-12(1)38-52-36(9)77(15)85(52)66-47-22-8-69-65-45-19-6-20-46-67-88(54,80(43,46)75(17,20)74(16,19)79(40,45)87(44,65)91(21,69)76(18,22)81(41,47)86(42,66)77)92(61)89(59)68(90(67,92)72(48,49)64(35)73(50,69)63(34)71(37,38)85)62-60-57-55-51(24)70(13,14)78(39,55)82(53,57)83(56,60)84(58,62)89/h9-68H,1-8H2
InChIKeyHRXDCVNLQHPZHC-UHFFFAOYSA-N
XLogP10.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001181.62
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 140616644?
The IUPAC name of CID 140616644 (CID 140616644) is not available.
What is the SMILES notation for CID 140616644?
The canonical SMILES for CID 140616644 is C1C2C3C1C1C4CC5C6C7C8C9C%10C%11C%12C%13C%14CC%15C%16C%17C%18CC%19C%20C%21C%22CC%23CC%24C%25C%26C%27C%28C%29C%30C%31C%32C%33C2C3C%33C%32C%31C%30C%292C%28C%273C%26C%25%26C%24C%24C%23C%22%23C%24%26C%22C%24C%25CC3%26C3C%27C%28CC%29C%30C%31C2%32C2C%33C%34C%35C%36C1C45C6%36C7%35C8%34C9%33C%102C%11%32C%12%31C%13%30C%14%29C%15%28C%16%27C%173C%18%26C%19%25C%20%24C%21%22%23.
What is the InChIKey of CID 140616644?
The InChIKey is HRXDCVNLQHPZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H76/c1-9-2-15-42-41-18-7-21-44-40-16-5-17-43-54-61-59-58-56-53-39-14-4-13-24-10-3-11-23(10)26-25(11)27-28(26)30-29(27)31-32(30)48-33(31)49-35-50-34-37-12(1)38-52-36(9)77(15)85(52)66-47-22-8-69-65-45-19-6-20-46-67-88(54,80(43,46)75(17,20)74(16,19)79(40,45)87(44,65)91(21,69)76(18,22)81(41,47)86(42,66)77)92(61)89(59)68(90(67,92)72(48,49)64(35)73(50,69)63(34)71(37,38)85)62-60-57-55-51(24)70(13,14)78(39,55)82(53,57)83(56,60)84(58,62)89/h9-68H,1-8H2.
What are the key properties of CID 140616644?
CID 140616644 has a molecular weight of 1181.62 g/mol, XLogP of 10.50, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140616644 is sourced from PubChem (CID 140616644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).