CID 132542972

C60H68N5O8 — CID 132542972

IUPAC—
SMILESCCCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(C(=O)Oc4ccc5ccc(C(=O)Oc6ccc(C(=O)OC7CC(C)(C)N([O])C(C)(C)C7)cc6)cc5c4)cc3)cc2)cc1
InChIInChI=1S/C60H68N5O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-38-70-52-36-31-51(32-37-52)64-63-50-29-27-49(28-30-50)62-61-48-25-20-44(21-26-48)56(66)72-54-35-22-43-18-19-46(39-47(43)40-54)58(68)71-53-33-23-45(24-34-53)57(67)73-55-41-59(2,3)65(69)60(4,5)42-55/h18-37,39-40,55H,6-17,38,41-42H2,1-5H3/b62-61+,64-63+
InChIKeyPCKKFGDPSXQCPR-UIRUFUDKSA-N
MW987.23 g/mol
LogP16.71
Rot. Bonds24

About CID 132542972

CID 132542972 (PubChem CID 132542972) has the molecular formula C60H68N5O8 and a molecular weight of 987.23 g/mol.

Molecular Properties

Compound NameCID 132542972
PubChem CID132542972
Molecular FormulaC60H68N5O8
Molecular Weight987.23 g/mol
Exact Mass986.51
IUPAC Name—
SMILESCCCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(C(=O)Oc4ccc5ccc(C(=O)Oc6ccc(C(=O)OC7CC(C)(C)N([O])C(C)(C)C7)cc6)cc5c4)cc3)cc2)cc1
InChIInChI=1S/C60H68N5O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-38-70-52-36-31-51(32-37-52)64-63-50-29-27-49(28-30-50)62-61-48-25-20-44(21-26-48)56(66)72-54-35-22-43-18-19-46(39-47(43)40-54)58(68)71-53-33-23-45(24-34-53)57(67)73-55-41-59(2,3)65(69)60(4,5)42-55/h18-37,39-40,55H,6-17,38,41-42H2,1-5H3/b62-61+,64-63+
InChIKeyPCKKFGDPSXQCPR-UIRUFUDKSA-N
XLogP16.71
TPSA160.71 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500987.23
LogP ≤ 516.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenyl] 4-[(4-hexadecoxyphenyl)diazenyl]benzoate
CID 102582644
[4-[[3-(4-dodecoxybenzoyl)oxyphenyl]diazenyl]phenyl] 4-dodecoxybenzoate
CID 102113240
[4-[(4-methylphenyl)diazenyl]phenyl] 4-tetradecoxybenzoate
CID 15421400
naphthalen-2-yl 4-hexoxybenzoate
CID 23011426
[4-[(4-hexadecoxyphenyl)diazenyl]phenyl] benzoate
CID 122206762
(3-bromophenyl) 4-[(4-hexoxyphenyl)diazenyl]benzoate
CID 122213967
CID 102074904
CID 102074904
CID 102277743
CID 102277743
CID 102419919
CID 102419919
(4-methoxycarbonylphenyl) 6-heptoxynaphthalene-2-carboxylate
CID 90137749
[4-[(4-nitrophenyl)diazenyl]phenyl] 4-hexoxybenzoate
CID 101394284

Frequently Asked Questions

What is the IUPAC name of CID 132542972?
The IUPAC name of CID 132542972 (CID 132542972) is not available.
What is the SMILES notation for CID 132542972?
The canonical SMILES for CID 132542972 is CCCCCCCCCCCCCCOc1ccc(/N=N/c2ccc(/N=N/c3ccc(C(=O)Oc4ccc5ccc(C(=O)Oc6ccc(C(=O)OC7CC(C)(C)N([O])C(C)(C)C7)cc6)cc5c4)cc3)cc2)cc1.
What is the InChIKey of CID 132542972?
The InChIKey is PCKKFGDPSXQCPR-UIRUFUDKSA-N. The full InChI is InChI=1S/C60H68N5O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-38-70-52-36-31-51(32-37-52)64-63-50-29-27-49(28-30-50)62-61-48-25-20-44(21-26-48)56(66)72-54-35-22-43-18-19-46(39-47(43)40-54)58(68)71-53-33-23-45(24-34-53)57(67)73-55-41-59(2,3)65(69)60(4,5)42-55/h18-37,39-40,55H,6-17,38,41-42H2,1-5H3/b62-61+,64-63+.
What are the key properties of CID 132542972?
CID 132542972 has a molecular weight of 987.23 g/mol, XLogP of 16.71, 24 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 132542972 is sourced from PubChem (CID 132542972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).