1-benzofuran;1-benzothiophene;carbanide;bis(cyclopentane);bis(2,2-dimethylpropane);iron(2+);tetrakis(2-methylpropane);naphthalene;2-propan-2-yl-3H-indole;pyrazolo[1,5-a]pyridine;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene

C98H145FeN3OS — CID 162273557

About 1-benzofuran;1-benzothiophene;carbanide;bis(cyclopentane);bis(2,2-dimethylpropane);iron(2+);tetrakis(2-methylpropane);naphthalene;2-propan-2-yl-3H-indole;pyrazolo[1,5-a]pyridine;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene

1-benzofuran;1-benzothiophene;carbanide;bis(cyclopentane);bis(2,2-dimethylpropane);iron(2+);tetrakis(2-methylpropane);naphthalene;2-propan-2-yl-3H-indole;pyrazolo[1,5-a]pyridine;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene (PubChem CID 162273557) has the molecular formula C98H145FeN3OS and a molecular weight of 1469.17 g/mol. Its IUPAC name is 1-benzofuran;1-benzothiophene;carbanide;bis(cyclopentane);bis(2,2-dimethylpropane);iron(2+);tetrakis(2-methylpropane);naphthalene;2-propan-2-yl-3H-indole;pyrazolo[1,5-a]pyridine;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene.

Molecular Properties

• Compound Name: 1-benzofuran;1-benzothiophene;carbanide;bis(cyclopentane);bis(2,2-dimethylpropane);iron(2+);tetrakis(2-methylpropane);naphthalene;2-propan-2-yl-3H-indole;pyrazolo[1,5-a]pyridine;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
• PubChem CID: 162273557
• Molecular Formula: C98H145FeN3OS
• Molecular Weight: 1469.17 g/mol
• Exact Mass: 1468.05
• IUPAC Name: 1-benzofuran;1-benzothiophene;carbanide;bis(cyclopentane);bis(2,2-dimethylpropane);iron(2+);tetrakis(2-methylpropane);naphthalene;2-propan-2-yl-3H-indole;pyrazolo[1,5-a]pyridine;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene
• SMILES: C1CCCC1.C1CCCC1.CC(C)(C)C.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1=Nc2ccccc2C1.[CH3-].[CH3-].[Fe+2].c1cc2ccc1CCc1ccc(cc1)CC2.c1ccc2ccccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccn2nccc2c1
• InChI: InChI=1S/C16H16.C11H13N.C10H8.C8H6O.C8H6S.C7H6N2.2C5H10.2C5H12.4C4H10.2CH3.Fe/c1-2-14-4-3-13(1)9-10-15-5-7-16(8-6-15)12-11-14;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-9-7(3-1)4-5-8-9;2*1-2-4-5-3-1;2*1-5(2,3)4;4*1-4(2)3;;;/h1-8H,9-12H2;3-6,8H,7H2,1-2H3;1-8H;3*1-6H;2*1-5H2;2*1-4H3;4*4H,1-3H3;2*1H3;/q;;;;;;;;;;;;;;2*-1;+2
• InChIKey: XOVJNLWRAAGJFT-UHFFFAOYSA-N
• XLogP: 31.60
• TPSA: 42.80 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1469.17
LogP ≤ 5	31.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;1-benzothiophene;carbanide;bis(cyclopentane);bis(2,2-dimethylpropane);iron(2+);tetrakis(2-methylpropane);naphthalene;2-propan-2-yl-3H-indole;pyrazolo[1,5-a]pyridine;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?

The IUPAC name of 1-benzofuran;1-benzothiophene;carbanide;bis(cyclopentane);bis(2,2-dimethylpropane);iron(2+);tetrakis(2-methylpropane);naphthalene;2-propan-2-yl-3H-indole;pyrazolo[1,5-a]pyridine;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene (CID 162273557) is 1-benzofuran;1-benzothiophene;carbanide;bis(cyclopentane);bis(2,2-dimethylpropane);iron(2+);tetrakis(2-methylpropane);naphthalene;2-propan-2-yl-3H-indole;pyrazolo[1,5-a]pyridine;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene.

What is the SMILES notation for 1-benzofuran;1-benzothiophene;carbanide;bis(cyclopentane);bis(2,2-dimethylpropane);iron(2+);tetrakis(2-methylpropane);naphthalene;2-propan-2-yl-3H-indole;pyrazolo[1,5-a]pyridine;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?

The canonical SMILES for 1-benzofuran;1-benzothiophene;carbanide;bis(cyclopentane);bis(2,2-dimethylpropane);iron(2+);tetrakis(2-methylpropane);naphthalene;2-propan-2-yl-3H-indole;pyrazolo[1,5-a]pyridine;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene is C1CCCC1.C1CCCC1.CC(C)(C)C.CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C1=Nc2ccccc2C1.[CH3-].[CH3-].[Fe+2].c1cc2ccc1CCc1ccc(cc1)CC2.c1ccc2ccccc2c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccn2nccc2c1.

What is the InChIKey of 1-benzofuran;1-benzothiophene;carbanide;bis(cyclopentane);bis(2,2-dimethylpropane);iron(2+);tetrakis(2-methylpropane);naphthalene;2-propan-2-yl-3H-indole;pyrazolo[1,5-a]pyridine;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?

The InChIKey is XOVJNLWRAAGJFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16.C11H13N.C10H8.C8H6O.C8H6S.C7H6N2.2C5H10.2C5H12.4C4H10.2CH3.Fe/c1-2-14-4-3-13(1)9-10-15-5-7-16(8-6-15)12-11-14;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-8-7(3-1)5-6-9-8;1-2-6-9-7(3-1)4-5-8-9;2*1-2-4-5-3-1;2*1-5(2,3)4;4*1-4(2)3;;;/h1-8H,9-12H2;3-6,8H,7H2,1-2H3;1-8H;3*1-6H;2*1-5H2;2*1-4H3;4*4H,1-3H3;2*1H3;/q;;;;;;;;;;;;;;2*-1;+2.

What are the key properties of 1-benzofuran;1-benzothiophene;carbanide;bis(cyclopentane);bis(2,2-dimethylpropane);iron(2+);tetrakis(2-methylpropane);naphthalene;2-propan-2-yl-3H-indole;pyrazolo[1,5-a]pyridine;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene?

1-benzofuran;1-benzothiophene;carbanide;bis(cyclopentane);bis(2,2-dimethylpropane);iron(2+);tetrakis(2-methylpropane);naphthalene;2-propan-2-yl-3H-indole;pyrazolo[1,5-a]pyridine;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene has a molecular weight of 1469.17 g/mol, XLogP of 31.60, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran;1-benzothiophene;carbanide;bis(cyclopentane);bis(2,2-dimethylpropane);iron(2+);tetrakis(2-methylpropane);naphthalene;2-propan-2-yl-3H-indole;pyrazolo[1,5-a]pyridine;tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene is sourced from PubChem (CID 162273557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).