2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane]

C51H61ClN2 — CID 145242600

IUPAC2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane]
SMILESCC(C)CCN1C(=CC2=C(Cl)/C(=C/C3N(CCC(C)C)c4ccc5ccccc5c4C34CCCCC4)CC2)C2(CCCCC2)c2c1ccc1ccccc21
InChIInChI=1S/C51H61ClN2/c1-35(2)25-31-53-43-23-21-37-15-7-9-17-41(37)47(43)50(27-11-5-12-28-50)45(53)33-39-19-20-40(49(39)52)34-46-51(29-13-6-14-30-51)48-42-18-10-8-16-38(42)22-24-44(48)54(46)32-26-36(3)4/h7-10,15-18,21-24,33-36,45H,5-6,11-14,19-20,25-32H2,1-4H3/b39-33+,46-34?
InChIKeyJGHTXSXNLHJLSM-QWKNTDCPSA-N
MW737.52 g/mol
LogP14.29
Rot. Bonds8

About 2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane]

2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane] (PubChem CID 145242600) has the molecular formula C51H61ClN2 and a molecular weight of 737.52 g/mol. Its IUPAC name is 2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane].

Molecular Properties

Compound Name2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane]
PubChem CID145242600
Molecular FormulaC51H61ClN2
Molecular Weight737.52 g/mol
Exact Mass736.45
IUPAC Name2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane]
SMILESCC(C)CCN1C(=CC2=C(Cl)/C(=C/C3N(CCC(C)C)c4ccc5ccccc5c4C34CCCCC4)CC2)C2(CCCCC2)c2c1ccc1ccccc21
InChIInChI=1S/C51H61ClN2/c1-35(2)25-31-53-43-23-21-37-15-7-9-17-41(37)47(43)50(27-11-5-12-28-50)45(53)33-39-19-20-40(49(39)52)34-46-51(29-13-6-14-30-51)48-42-18-10-8-16-38(42)22-24-44(48)54(46)32-26-36(3)4/h7-10,15-18,21-24,33-36,45H,5-6,11-14,19-20,25-32H2,1-4H3/b39-33+,46-34?
InChIKeyJGHTXSXNLHJLSM-QWKNTDCPSA-N
XLogP14.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.52
LogP ≤ 514.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane]?
The IUPAC name of 2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane] (CID 145242600) is 2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane].
What is the SMILES notation for 2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane]?
The canonical SMILES for 2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane] is CC(C)CCN1C(=CC2=C(Cl)/C(=C/C3N(CCC(C)C)c4ccc5ccccc5c4C34CCCCC4)CC2)C2(CCCCC2)c2c1ccc1ccccc21.
What is the InChIKey of 2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane]?
The InChIKey is JGHTXSXNLHJLSM-QWKNTDCPSA-N. The full InChI is InChI=1S/C51H61ClN2/c1-35(2)25-31-53-43-23-21-37-15-7-9-17-41(37)47(43)50(27-11-5-12-28-50)45(53)33-39-19-20-40(49(39)52)34-46-51(29-13-6-14-30-51)48-42-18-10-8-16-38(42)22-24-44(48)54(46)32-26-36(3)4/h7-10,15-18,21-24,33-36,45H,5-6,11-14,19-20,25-32H2,1-4H3/b39-33+,46-34?.
What are the key properties of 2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane]?
2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane] has a molecular weight of 737.52 g/mol, XLogP of 14.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3E)-2-chloro-3-[[3-(3-methylbutyl)spiro[2H-benzo[e]indole-1,1'-cyclohexane]-2-yl]methylidene]cyclopenten-1-yl]methylidene]-3-(3-methylbutyl)spiro[benzo[e]indole-1,1'-cyclohexane] is sourced from PubChem (CID 145242600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).