CID 171046722

C74H72N4O — CID 171046722

IUPAC—
SMILES[2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)n(-c2cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c2)[c-][n+]4-c2c(cc(C(C)(C)C)cc2C(C)(C)C)-c2cc4c(cc2-c2ccccc2-3)C(C)(C)CCC4(C)C)c([2H])c1[2H]
InChIInChI=1S/C74H72N4O/c1-70(2,3)48-32-35-75-67(40-48)78-64-29-20-19-28-55(64)56-31-30-52(42-65(56)78)79-51-25-21-24-50(41-51)76-45-77-68-60(38-49(71(4,5)6)39-63(68)72(7,8)9)58-44-62-61(73(10,11)33-34-74(62,12)13)43-57(58)53-26-17-18-27-54(53)59-36-47(37-66(76)69(59)77)46-22-15-14-16-23-46/h14-32,35-44H,33-34H2,1-13H3/i14D,15D,16D,22D,23D
InChIKeyQQCLRVYDYXNWKE-ZGPQSFTESA-N
MW1038.45 g/mol
LogP19.21
Rot. Bonds5

About CID 171046722

CID 171046722 (PubChem CID 171046722) has the molecular formula C74H72N4O and a molecular weight of 1038.45 g/mol.

Molecular Properties

Compound NameCID 171046722
PubChem CID171046722
Molecular FormulaC74H72N4O
Molecular Weight1038.45 g/mol
Exact Mass1037.60
IUPAC Name—
SMILES[2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)n(-c2cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c2)[c-][n+]4-c2c(cc(C(C)(C)C)cc2C(C)(C)C)-c2cc4c(cc2-c2ccccc2-3)C(C)(C)CCC4(C)C)c([2H])c1[2H]
InChIInChI=1S/C74H72N4O/c1-70(2,3)48-32-35-75-67(40-48)78-64-29-20-19-28-55(64)56-31-30-52(42-65(56)78)79-51-25-21-24-50(41-51)76-45-77-68-60(38-49(71(4,5)6)39-63(68)72(7,8)9)58-44-62-61(73(10,11)33-34-74(62,12)13)43-57(58)53-26-17-18-27-54(53)59-36-47(37-66(76)69(59)77)46-22-15-14-16-23-46/h14-32,35-44H,33-34H2,1-13H3/i14D,15D,16D,22D,23D
InChIKeyQQCLRVYDYXNWKE-ZGPQSFTESA-N
XLogP19.21
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001038.45
LogP ≤ 519.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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CID 171048224
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CID 171046746
CID 171046746
CID 171046764
CID 171046764
CID 171046644
CID 171046644
CID 171046870
CID 171046870
CID 171046642
CID 171046642
CID 171047896
CID 171047896
CID 171048196
CID 171048196
CID 171047708
CID 171047708
CID 171047112
CID 171047112
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[23,23,26,26-tetramethyl-10-(2,3,4,5,6-pentadeuteriophenyl)-9-hexacyclo[18.8.0.02,7.08,13.014,19.022,27]octacosa-1(28),2,4,6,8(13),9,11,14,16,18,20,22(27)-dodecaenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]carbazole
CID 176596531

Frequently Asked Questions

What is the IUPAC name of CID 171046722?
The IUPAC name of CID 171046722 (CID 171046722) is not available.
What is the SMILES notation for CID 171046722?
The canonical SMILES for CID 171046722 is [2H]c1c([2H])c([2H])c(-c2cc3c4c(c2)n(-c2cccc(Oc5ccc6c7ccccc7n(-c7cc(C(C)(C)C)ccn7)c6c5)c2)[c-][n+]4-c2c(cc(C(C)(C)C)cc2C(C)(C)C)-c2cc4c(cc2-c2ccccc2-3)C(C)(C)CCC4(C)C)c([2H])c1[2H].
What is the InChIKey of CID 171046722?
The InChIKey is QQCLRVYDYXNWKE-ZGPQSFTESA-N. The full InChI is InChI=1S/C74H72N4O/c1-70(2,3)48-32-35-75-67(40-48)78-64-29-20-19-28-55(64)56-31-30-52(42-65(56)78)79-51-25-21-24-50(41-51)76-45-77-68-60(38-49(71(4,5)6)39-63(68)72(7,8)9)58-44-62-61(73(10,11)33-34-74(62,12)13)43-57(58)53-26-17-18-27-54(53)59-36-47(37-66(76)69(59)77)46-22-15-14-16-23-46/h14-32,35-44H,33-34H2,1-13H3/i14D,15D,16D,22D,23D.
What are the key properties of CID 171046722?
CID 171046722 has a molecular weight of 1038.45 g/mol, XLogP of 19.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171046722 is sourced from PubChem (CID 171046722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).