CID 59031045

C65H48 — CID 59031045

IUPAC—
SMILESC1CCC2C3C4C5C(CC1)C1C6C7C8C9C%10C%11C%12C%13C%14CCCCCC%15C%16C%17C%14C%13%14C%17%13C%16%17C%15C%15C%16C%18C%19C%20C%21C%22C2C32C43C51C61C74C85C96C%107C%118C%12%14C%139C%15%17C%16%10C%18%11C%19%12C%20%13C%21%14C%222C31C%144C%135C%126C%117C%1089
InChIInChI=1S/C65H48/c1-3-7-11-15-23-16-12(8-4-1)20-26-30-34-38-36-32-28-22-14-10-6-2-5-9-13-17-24-18(14)42(22)44(24)41(17)21(13)27-31-35-37-33-29-25-19(11)39(15)43(23)40(16,20)46(26)50(30)54(34)58(38)56(36)52(32)48(28,42)60(44)47(27,41)51(31)55(35)57(37)53(33)49(29)45(25,39)59(43,46)61(49,50)63(53,54)65(57,58)64(55,56)62(51,52)60/h11-38H,1-10H2
InChIKeyYWKTYYRMHCIFQR-UHFFFAOYSA-N
MW829.10 g/mol
LogP7.34
Rot. Bonds

About CID 59031045

CID 59031045 (PubChem CID 59031045) has the molecular formula C65H48 and a molecular weight of 829.10 g/mol.

Molecular Properties

Compound NameCID 59031045
PubChem CID59031045
Molecular FormulaC65H48
Molecular Weight829.10 g/mol
Exact Mass828.38
IUPAC Name—
SMILESC1CCC2C3C4C5C(CC1)C1C6C7C8C9C%10C%11C%12C%13C%14CCCCCC%15C%16C%17C%14C%13%14C%17%13C%16%17C%15C%15C%16C%18C%19C%20C%21C%22C2C32C43C51C61C74C85C96C%107C%118C%12%14C%139C%15%17C%16%10C%18%11C%19%12C%20%13C%21%14C%222C31C%144C%135C%126C%117C%1089
InChIInChI=1S/C65H48/c1-3-7-11-15-23-16-12(8-4-1)20-26-30-34-38-36-32-28-22-14-10-6-2-5-9-13-17-24-18(14)42(22)44(24)41(17)21(13)27-31-35-37-33-29-25-19(11)39(15)43(23)40(16,20)46(26)50(30)54(34)58(38)56(36)52(32)48(28,42)60(44)47(27,41)51(31)55(35)57(37)53(33)49(29)45(25,39)59(43,46)61(49,50)63(53,54)65(57,58)64(55,56)62(51,52)60/h11-38H,1-10H2
InChIKeyYWKTYYRMHCIFQR-UHFFFAOYSA-N
XLogP7.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.10
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 59031045?
The IUPAC name of CID 59031045 (CID 59031045) is not available.
What is the SMILES notation for CID 59031045?
The canonical SMILES for CID 59031045 is C1CCC2C3C4C5C(CC1)C1C6C7C8C9C%10C%11C%12C%13C%14CCCCCC%15C%16C%17C%14C%13%14C%17%13C%16%17C%15C%15C%16C%18C%19C%20C%21C%22C2C32C43C51C61C74C85C96C%107C%118C%12%14C%139C%15%17C%16%10C%18%11C%19%12C%20%13C%21%14C%222C31C%144C%135C%126C%117C%1089.
What is the InChIKey of CID 59031045?
The InChIKey is YWKTYYRMHCIFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H48/c1-3-7-11-15-23-16-12(8-4-1)20-26-30-34-38-36-32-28-22-14-10-6-2-5-9-13-17-24-18(14)42(22)44(24)41(17)21(13)27-31-35-37-33-29-25-19(11)39(15)43(23)40(16,20)46(26)50(30)54(34)58(38)56(36)52(32)48(28,42)60(44)47(27,41)51(31)55(35)57(37)53(33)49(29)45(25,39)59(43,46)61(49,50)63(53,54)65(57,58)64(55,56)62(51,52)60/h11-38H,1-10H2.
What are the key properties of CID 59031045?
CID 59031045 has a molecular weight of 829.10 g/mol, XLogP of 7.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59031045 is sourced from PubChem (CID 59031045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).