CID 59721921

C104H42 — CID 59721921

IUPAC—
SMILESC1C2C3C4C5C6C7C8C9C%10CC%11C%12C%13C%14C%15C%16C%17C%18CC%19C%20C%21C%22C%23C%24C%25C%26C%27CC%28C1C1%29C%30C2C32C43C54C65C76C87C98C%11%10C%129C%13%10C%14%11C%15%12C%16%13C%17%14C%18%19C%20%15C%21%16C%22%17C%23%18C%24%19C%25%20C%26%21C%27C%22C%28%23C%24C1C1%25C%24%26C%23%24C%22%21C%20%21C%19%20C%18%19C%17%18C%16%17C%14%15C%13%14C%12%13C%11%12C%10%11C98C78C67C56C45C34C%302C%291C41C%252C%263C%24%21C%204C%199C%18%10C%14%17C%13%14C%12%13C%118C78C67C51C21C34C92C%14%10C%138C712
InChIInChI=1S/C104H42/c1-5-13-21-27-33-31-25-19-11-3-9-17-23-29-30-24-18-10-4-12-20-26-32-34-28-22-14-6-2-8-7(1)39-35-15(5)43(13)49(21)55(27)61(33)59(31)53(25)47(19)41(9,11)45(17)51(23)57(29)58(30)52(24)46(18)42(10,12)48(20)54(26)60(32)62(34)56(28)50(22)44(14)16(6)36-40(8)38-37(39)65-66(38)68(40)64(36,44)72(50)78(56)84(62)82(60)76(54)70(46,48)74(52)80(58)79(57)73(51)69(45,47)75(53)81(59)83(61)77(55)71(49)63(35,43)67(39,65)87(71)85(65)86(66)88(68,72)92(78)98(84)96(82)90(74,76)94(80)93(79)89(73,75)95(81)97(83)91(77,87)99(85)100(86,92)104(98)102(94,96)101(93,95)103(97,99)104/h5-38H,1-4H2
InChIKeyBHGCXOFVIAAXAV-UHFFFAOYSA-N
MW1291.48 g/mol
LogP7.69
Rot. Bonds

About CID 59721921

CID 59721921 (PubChem CID 59721921) has the molecular formula C104H42 and a molecular weight of 1291.48 g/mol.

Molecular Properties

Compound NameCID 59721921
PubChem CID59721921
Molecular FormulaC104H42
Molecular Weight1291.48 g/mol
Exact Mass1290.33
IUPAC Name—
SMILESC1C2C3C4C5C6C7C8C9C%10CC%11C%12C%13C%14C%15C%16C%17C%18CC%19C%20C%21C%22C%23C%24C%25C%26C%27CC%28C1C1%29C%30C2C32C43C54C65C76C87C98C%11%10C%129C%13%10C%14%11C%15%12C%16%13C%17%14C%18%19C%20%15C%21%16C%22%17C%23%18C%24%19C%25%20C%26%21C%27C%22C%28%23C%24C1C1%25C%24%26C%23%24C%22%21C%20%21C%19%20C%18%19C%17%18C%16%17C%14%15C%13%14C%12%13C%11%12C%10%11C98C78C67C56C45C34C%302C%291C41C%252C%263C%24%21C%204C%199C%18%10C%14%17C%13%14C%12%13C%118C78C67C51C21C34C92C%14%10C%138C712
InChIInChI=1S/C104H42/c1-5-13-21-27-33-31-25-19-11-3-9-17-23-29-30-24-18-10-4-12-20-26-32-34-28-22-14-6-2-8-7(1)39-35-15(5)43(13)49(21)55(27)61(33)59(31)53(25)47(19)41(9,11)45(17)51(23)57(29)58(30)52(24)46(18)42(10,12)48(20)54(26)60(32)62(34)56(28)50(22)44(14)16(6)36-40(8)38-37(39)65-66(38)68(40)64(36,44)72(50)78(56)84(62)82(60)76(54)70(46,48)74(52)80(58)79(57)73(51)69(45,47)75(53)81(59)83(61)77(55)71(49)63(35,43)67(39,65)87(71)85(65)86(66)88(68,72)92(78)98(84)96(82)90(74,76)94(80)93(79)89(73,75)95(81)97(83)91(77,87)99(85)100(86,92)104(98)102(94,96)101(93,95)103(97,99)104/h5-38H,1-4H2
InChIKeyBHGCXOFVIAAXAV-UHFFFAOYSA-N
XLogP7.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001291.48
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 59721921?
The IUPAC name of CID 59721921 (CID 59721921) is not available.
What is the SMILES notation for CID 59721921?
The canonical SMILES for CID 59721921 is C1C2C3C4C5C6C7C8C9C%10CC%11C%12C%13C%14C%15C%16C%17C%18CC%19C%20C%21C%22C%23C%24C%25C%26C%27CC%28C1C1%29C%30C2C32C43C54C65C76C87C98C%11%10C%129C%13%10C%14%11C%15%12C%16%13C%17%14C%18%19C%20%15C%21%16C%22%17C%23%18C%24%19C%25%20C%26%21C%27C%22C%28%23C%24C1C1%25C%24%26C%23%24C%22%21C%20%21C%19%20C%18%19C%17%18C%16%17C%14%15C%13%14C%12%13C%11%12C%10%11C98C78C67C56C45C34C%302C%291C41C%252C%263C%24%21C%204C%199C%18%10C%14%17C%13%14C%12%13C%118C78C67C51C21C34C92C%14%10C%138C712.
What is the InChIKey of CID 59721921?
The InChIKey is BHGCXOFVIAAXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H42/c1-5-13-21-27-33-31-25-19-11-3-9-17-23-29-30-24-18-10-4-12-20-26-32-34-28-22-14-6-2-8-7(1)39-35-15(5)43(13)49(21)55(27)61(33)59(31)53(25)47(19)41(9,11)45(17)51(23)57(29)58(30)52(24)46(18)42(10,12)48(20)54(26)60(32)62(34)56(28)50(22)44(14)16(6)36-40(8)38-37(39)65-66(38)68(40)64(36,44)72(50)78(56)84(62)82(60)76(54)70(46,48)74(52)80(58)79(57)73(51)69(45,47)75(53)81(59)83(61)77(55)71(49)63(35,43)67(39,65)87(71)85(65)86(66)88(68,72)92(78)98(84)96(82)90(74,76)94(80)93(79)89(73,75)95(81)97(83)91(77,87)99(85)100(86,92)104(98)102(94,96)101(93,95)103(97,99)104/h5-38H,1-4H2.
What are the key properties of CID 59721921?
CID 59721921 has a molecular weight of 1291.48 g/mol, XLogP of 7.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59721921 is sourced from PubChem (CID 59721921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).