CID 134941157

C84H84 — CID 134941157

IUPAC—
SMILESC12C3C4C5C6C7C8C9C%10C%11C%12C%13C%14C%15C%16C%17C%18C%19C%20C%21C%22C(C%23C1C1C%24C%25C%26C(C%27C%28C%29C(C%30C%31C%32C(C%33C%34C%35C(C%36C%37C%38C(C%39C%40C(C%24C%23C%21%39)C%25C%21C(C%26%28)C(C%29%31)C(C%32%34)C(C%37%35)C%21C%40%38)C%20C%17%36)C%16C%13%33)C%12C9%30)C8C5%27)C41)C2C1C(C36)C(C7%10)C(C%11%14)C(C%18%15)C1C%22%19
InChIInChI=1S/C84H84/c1-2-26-29-9-11-36-39-16-18-42-44-22-21-43-41-14-13-35-32-7-5(27-25(1)61(26)73-74(62(27)32)77(67(35)41)81(70(43)44)78(68(39)42)75(73)64(29)36)51-6-8-33-38-15(55(13)53(7)8)17-45-46-23(59(21)57(14)17)24-48-47-20(58(18)60(22)24)19-40-37-12(54(11)56(16)19)10-34-30-4(50(2)52(9)10)3(49(1)51)28-31(6)65(33)79-76(63(28)30)80(66(34)37)83(71(40)47)84(72(46)48)82(79)69(38)45/h1-84H
InChIKeyRJWGDTNXWJWHDQ-UHFFFAOYSA-N
MW1093.60 g/mol
LogP10.33
Rot. Bonds

About CID 134941157

CID 134941157 (PubChem CID 134941157) has the molecular formula C84H84 and a molecular weight of 1093.60 g/mol.

Molecular Properties

Compound NameCID 134941157
PubChem CID134941157
Molecular FormulaC84H84
Molecular Weight1093.60 g/mol
Exact Mass1092.66
IUPAC Name—
SMILESC12C3C4C5C6C7C8C9C%10C%11C%12C%13C%14C%15C%16C%17C%18C%19C%20C%21C%22C(C%23C1C1C%24C%25C%26C(C%27C%28C%29C(C%30C%31C%32C(C%33C%34C%35C(C%36C%37C%38C(C%39C%40C(C%24C%23C%21%39)C%25C%21C(C%26%28)C(C%29%31)C(C%32%34)C(C%37%35)C%21C%40%38)C%20C%17%36)C%16C%13%33)C%12C9%30)C8C5%27)C41)C2C1C(C36)C(C7%10)C(C%11%14)C(C%18%15)C1C%22%19
InChIInChI=1S/C84H84/c1-2-26-29-9-11-36-39-16-18-42-44-22-21-43-41-14-13-35-32-7-5(27-25(1)61(26)73-74(62(27)32)77(67(35)41)81(70(43)44)78(68(39)42)75(73)64(29)36)51-6-8-33-38-15(55(13)53(7)8)17-45-46-23(59(21)57(14)17)24-48-47-20(58(18)60(22)24)19-40-37-12(54(11)56(16)19)10-34-30-4(50(2)52(9)10)3(49(1)51)28-31(6)65(33)79-76(63(28)30)80(66(34)37)83(71(40)47)84(72(46)48)82(79)69(38)45/h1-84H
InChIKeyRJWGDTNXWJWHDQ-UHFFFAOYSA-N
XLogP10.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001093.60
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of CID 134941157?
The IUPAC name of CID 134941157 (CID 134941157) is not available.
What is the SMILES notation for CID 134941157?
The canonical SMILES for CID 134941157 is C12C3C4C5C6C7C8C9C%10C%11C%12C%13C%14C%15C%16C%17C%18C%19C%20C%21C%22C(C%23C1C1C%24C%25C%26C(C%27C%28C%29C(C%30C%31C%32C(C%33C%34C%35C(C%36C%37C%38C(C%39C%40C(C%24C%23C%21%39)C%25C%21C(C%26%28)C(C%29%31)C(C%32%34)C(C%37%35)C%21C%40%38)C%20C%17%36)C%16C%13%33)C%12C9%30)C8C5%27)C41)C2C1C(C36)C(C7%10)C(C%11%14)C(C%18%15)C1C%22%19.
What is the InChIKey of CID 134941157?
The InChIKey is RJWGDTNXWJWHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H84/c1-2-26-29-9-11-36-39-16-18-42-44-22-21-43-41-14-13-35-32-7-5(27-25(1)61(26)73-74(62(27)32)77(67(35)41)81(70(43)44)78(68(39)42)75(73)64(29)36)51-6-8-33-38-15(55(13)53(7)8)17-45-46-23(59(21)57(14)17)24-48-47-20(58(18)60(22)24)19-40-37-12(54(11)56(16)19)10-34-30-4(50(2)52(9)10)3(49(1)51)28-31(6)65(33)79-76(63(28)30)80(66(34)37)83(71(40)47)84(72(46)48)82(79)69(38)45/h1-84H.
What are the key properties of CID 134941157?
CID 134941157 has a molecular weight of 1093.60 g/mol, XLogP of 10.33, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134941157 is sourced from PubChem (CID 134941157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).