CID 137287739

C62H62N4O2S — CID 137287739

IUPAC—
SMILESCC(C)(C)c1cc(-c2c(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)sc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c2-c2cc(C(C)(C)C)c([O])c(C(C)(C)C)c2)cc(C(C)(C)C)c1[O]
InChIInChI=1S/C62H62N4O2S/c1-59(2,3)43-33-41(34-44(53(43)67)60(4,5)6)47-48(42-35-45(61(7,8)9)54(68)46(36-42)62(10,11)12)56(58-65-51(39-29-21-15-22-30-39)52(66-58)40-31-23-16-24-32-40)69-55(47)57-63-49(37-25-17-13-18-26-37)50(64-57)38-27-19-14-20-28-38/h13-36H,1-12H3,(H,63,64)(H,65,66)
InChIKeyJTTLWUSNUKKQKF-UHFFFAOYSA-N
MW927.27 g/mol
LogP18.01
Rot. Bonds8

About CID 137287739

CID 137287739 (PubChem CID 137287739) has the molecular formula C62H62N4O2S and a molecular weight of 927.27 g/mol.

Molecular Properties

Compound NameCID 137287739
PubChem CID137287739
Molecular FormulaC62H62N4O2S
Molecular Weight927.27 g/mol
Exact Mass926.46
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2c(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)sc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c2-c2cc(C(C)(C)C)c([O])c(C(C)(C)C)c2)cc(C(C)(C)C)c1[O]
InChIInChI=1S/C62H62N4O2S/c1-59(2,3)43-33-41(34-44(53(43)67)60(4,5)6)47-48(42-35-45(61(7,8)9)54(68)46(36-42)62(10,11)12)56(58-65-51(39-29-21-15-22-30-39)52(66-58)40-31-23-16-24-32-40)69-55(47)57-63-49(37-25-17-13-18-26-37)50(64-57)38-27-19-14-20-28-38/h13-36H,1-12H3,(H,63,64)(H,65,66)
InChIKeyJTTLWUSNUKKQKF-UHFFFAOYSA-N
XLogP18.01
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.27
LogP ≤ 518.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 137287739?
The IUPAC name of CID 137287739 (CID 137287739) is not available.
What is the SMILES notation for CID 137287739?
The canonical SMILES for CID 137287739 is CC(C)(C)c1cc(-c2c(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)sc(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c2-c2cc(C(C)(C)C)c([O])c(C(C)(C)C)c2)cc(C(C)(C)C)c1[O].
What is the InChIKey of CID 137287739?
The InChIKey is JTTLWUSNUKKQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H62N4O2S/c1-59(2,3)43-33-41(34-44(53(43)67)60(4,5)6)47-48(42-35-45(61(7,8)9)54(68)46(36-42)62(10,11)12)56(58-65-51(39-29-21-15-22-30-39)52(66-58)40-31-23-16-24-32-40)69-55(47)57-63-49(37-25-17-13-18-26-37)50(64-57)38-27-19-14-20-28-38/h13-36H,1-12H3,(H,63,64)(H,65,66).
What are the key properties of CID 137287739?
CID 137287739 has a molecular weight of 927.27 g/mol, XLogP of 18.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 137287739 is sourced from PubChem (CID 137287739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).