CID 139123060

C134H146Cl6O6 — CID 139123060

About CID 139123060

CID 139123060 (PubChem CID 139123060) has the molecular formula C134H146Cl6O6 and a molecular weight of 2065.35 g/mol.

Molecular Properties

• Compound Name: CID 139123060
• PubChem CID: 139123060
• Molecular Formula: C134H146Cl6O6
• Molecular Weight: 2065.35 g/mol
• Exact Mass: 2060.93
• IUPAC Name: —
• SMILES: CCCCCCOc1c(OCCCCCC)c2c3cc(C(C)(C)C)cc4c5cc(C(C)(C)C)cc6c7c(OCCCCCC)c(OCCCCCC)c8c9cc(C(C)(C)C)cc%10c%11cc(C(C)(C)C)cc%12c%13c(OCCCCCC)c(OCCCCCC)c%14c%15cc(C(C)(C)C)cc%16c%17cc(C(C)(C)C)cc%18c1c1c2c2c(c43)c(c56)c3c7c8c4c(c%109)c(c%11%12)c5c%13c%14c6c(c%16%15)c(c%17%18)c1c1c2c3c4c5c61.ClC(Cl)Cl.ClC(Cl)Cl
• InChI: InChI=1S/C132H144O6.2CHCl3/c1-25-31-37-43-49-133-121-91-79-61-67(127(7,8)9)55-73-74-57-69(129(13,14)15)63-81-87(74)99-97(85(73)79)109-103(91)104-92(122(121)134-50-44-38-32-26-2)80-62-68(128(10,11)12)56-75-76-58-70(130(16,17)18)64-82-88(76)100-98(86(75)80)110(104)116-115(109)117-111(99)105-93(81)123(135-51-45-39-33-27-3)125(137-53-47-41-35-29-5)95-83-65-71(131(19,20)21)59-77-78-60-72(132(22,23)24)66-84-90(78)102-101(89(77)83)113(106(95)105)119(117)120-114(102)108-96(84)126(138-54-48-42-36-30-6)124(136-52-46-40-34-28-4)94(82)107(108)112(100)118(116)120;2*2-1(3)4/h55-66H,25-54H2,1-24H3;2*1H
• InChIKey: LNUZEYZZTRNXQT-UHFFFAOYSA-N
• XLogP: 44.44
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 36
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2065.35
LogP ≤ 5	44.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 139123060?

The IUPAC name of CID 139123060 (CID 139123060) is not available.

What is the SMILES notation for CID 139123060?

The canonical SMILES for CID 139123060 is CCCCCCOc1c(OCCCCCC)c2c3cc(C(C)(C)C)cc4c5cc(C(C)(C)C)cc6c7c(OCCCCCC)c(OCCCCCC)c8c9cc(C(C)(C)C)cc%10c%11cc(C(C)(C)C)cc%12c%13c(OCCCCCC)c(OCCCCCC)c%14c%15cc(C(C)(C)C)cc%16c%17cc(C(C)(C)C)cc%18c1c1c2c2c(c43)c(c56)c3c7c8c4c(c%109)c(c%11%12)c5c%13c%14c6c(c%16%15)c(c%17%18)c1c1c2c3c4c5c61.ClC(Cl)Cl.ClC(Cl)Cl.

What is the InChIKey of CID 139123060?

The InChIKey is LNUZEYZZTRNXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C132H144O6.2CHCl3/c1-25-31-37-43-49-133-121-91-79-61-67(127(7,8)9)55-73-74-57-69(129(13,14)15)63-81-87(74)99-97(85(73)79)109-103(91)104-92(122(121)134-50-44-38-32-26-2)80-62-68(128(10,11)12)56-75-76-58-70(130(16,17)18)64-82-88(76)100-98(86(75)80)110(104)116-115(109)117-111(99)105-93(81)123(135-51-45-39-33-27-3)125(137-53-47-41-35-29-5)95-83-65-71(131(19,20)21)59-77-78-60-72(132(22,23)24)66-84-90(78)102-101(89(77)83)113(106(95)105)119(117)120-114(102)108-96(84)126(138-54-48-42-36-30-6)124(136-52-46-40-34-28-4)94(82)107(108)112(100)118(116)120;2*2-1(3)4/h55-66H,25-54H2,1-24H3;2*1H.

What are the key properties of CID 139123060?

CID 139123060 has a molecular weight of 2065.35 g/mol, XLogP of 44.44, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for CID 139123060 is sourced from PubChem (CID 139123060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).