CID 16655501

C91H25Fe2NO+4 — CID 16655501

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=C/c2cc(/C=C/[C]3[CH][CH][CH][CH]3)cc(C3=NOC45c6c7c8c9c%10c%11c(c%12c%13c4c4c6c6c%14c7c7c8c8c%10c%10c%15c%11c%11c%12c%12c%13c%13c4c4c6c6c%14c%14c7c7c8c%10c8c%10c%15c%11c%11c%12c%12c%13c4c4c6c6c%14c7c8c7c%10c%11c%12c4c67)C395)c2)[CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C81H15NO.2C5H5.2Fe/c1-2-6-16(5-1)9-11-18-13-19(12-10-17-7-3-4-8-17)15-20(14-18)79-80-75-67-59-49-39-31-23-21-22-25-29-27(23)35-43-37(29)47-41-33(25)34-26(22)30-28-24(21)32(31)40-46-36(28)44-38(30)48-42(34)52-51(41)63-57(47)65-55(43)61(53(59)45(35)39)69(75)71(65)77-73(63)74-64(52)58(48)66-56(44)62-54(46)60(50(40)49)68(67)76(80)70(62)72(66)78(74)81(77,80)83-82-79;2*1-2-4-5-3-1;;/h1-15H;2*1-5H;;/q;;;2*+2/b11-9+,12-10+;;;;
InChIKeyGNCQPEVBHLFSRM-GETIWUENSA-N
MW1259.90 g/mol
LogP22.56
Rot. Bonds5

About CID 16655501

CID 16655501 (PubChem CID 16655501) has the molecular formula C91H25Fe2NO+4 and a molecular weight of 1259.90 g/mol.

Molecular Properties

Compound NameCID 16655501
PubChem CID16655501
Molecular FormulaC91H25Fe2NO+4
Molecular Weight1259.90 g/mol
Exact Mass1259.06
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=C/c2cc(/C=C/[C]3[CH][CH][CH][CH]3)cc(C3=NOC45c6c7c8c9c%10c%11c(c%12c%13c4c4c6c6c%14c7c7c8c8c%10c%10c%15c%11c%11c%12c%12c%13c%13c4c4c6c6c%14c%14c7c7c8c%10c8c%10c%15c%11c%11c%12c%12c%13c4c4c6c6c%14c7c8c7c%10c%11c%12c4c67)C395)c2)[CH]1.[Fe+2].[Fe+2]
InChIInChI=1S/C81H15NO.2C5H5.2Fe/c1-2-6-16(5-1)9-11-18-13-19(12-10-17-7-3-4-8-17)15-20(14-18)79-80-75-67-59-49-39-31-23-21-22-25-29-27(23)35-43-37(29)47-41-33(25)34-26(22)30-28-24(21)32(31)40-46-36(28)44-38(30)48-42(34)52-51(41)63-57(47)65-55(43)61(53(59)45(35)39)69(75)71(65)77-73(63)74-64(52)58(48)66-56(44)62-54(46)60(50(40)49)68(67)76(80)70(62)72(66)78(74)81(77,80)83-82-79;2*1-2-4-5-3-1;;/h1-15H;2*1-5H;;/q;;;2*+2/b11-9+,12-10+;;;;
InChIKeyGNCQPEVBHLFSRM-GETIWUENSA-N
XLogP22.56
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.90
LogP ≤ 522.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 16655501?
The IUPAC name of CID 16655501 (CID 16655501) is not available.
What is the SMILES notation for CID 16655501?
The canonical SMILES for CID 16655501 is [CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][C](/C=C/c2cc(/C=C/[C]3[CH][CH][CH][CH]3)cc(C3=NOC45c6c7c8c9c%10c%11c(c%12c%13c4c4c6c6c%14c7c7c8c8c%10c%10c%15c%11c%11c%12c%12c%13c%13c4c4c6c6c%14c%14c7c7c8c%10c8c%10c%15c%11c%11c%12c%12c%13c4c4c6c6c%14c7c8c7c%10c%11c%12c4c67)C395)c2)[CH]1.[Fe+2].[Fe+2].
What is the InChIKey of CID 16655501?
The InChIKey is GNCQPEVBHLFSRM-GETIWUENSA-N. The full InChI is InChI=1S/C81H15NO.2C5H5.2Fe/c1-2-6-16(5-1)9-11-18-13-19(12-10-17-7-3-4-8-17)15-20(14-18)79-80-75-67-59-49-39-31-23-21-22-25-29-27(23)35-43-37(29)47-41-33(25)34-26(22)30-28-24(21)32(31)40-46-36(28)44-38(30)48-42(34)52-51(41)63-57(47)65-55(43)61(53(59)45(35)39)69(75)71(65)77-73(63)74-64(52)58(48)66-56(44)62-54(46)60(50(40)49)68(67)76(80)70(62)72(66)78(74)81(77,80)83-82-79;2*1-2-4-5-3-1;;/h1-15H;2*1-5H;;/q;;;2*+2/b11-9+,12-10+;;;;.
What are the key properties of CID 16655501?
CID 16655501 has a molecular weight of 1259.90 g/mol, XLogP of 22.56, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 16655501 is sourced from PubChem (CID 16655501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).