deuterium monohydride;4-nitro-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]

C38H38N4O6 — CID 158234555

About deuterium monohydride;4-nitro-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]

deuterium monohydride;4-nitro-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (PubChem CID 158234555) has the molecular formula C38H38N4O6 and a molecular weight of 647.75 g/mol. Its IUPAC name is deuterium monohydride;4-nitro-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].

Molecular Properties

• Compound Name: deuterium monohydride;4-nitro-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
• PubChem CID: 158234555
• Molecular Formula: C38H38N4O6
• Molecular Weight: 647.75 g/mol
• Exact Mass: 647.29
• IUPAC Name: deuterium monohydride;4-nitro-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
• SMILES: CN1C(=CC=C2C=C([N+](=O)[O-])C=CC2=O)C(C)(C)c2ccccc21.CN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2.[H][2H]
• InChI: InChI=1S/2C19H18N2O3.H2/c1-18(2)15-6-4-5-7-16(15)20(3)19(18)11-10-13-12-14(21(22)23)8-9-17(13)24-19;1-19(2)15-6-4-5-7-16(15)20(3)18(19)11-8-13-12-14(21(23)24)9-10-17(13)22;/h2*4-12H,1-3H3;1H/i;;1+1
• InChIKey: GEUMLKGGFSIABL-FCHARDOESA-N
• XLogP: 7.89
• TPSA: 119.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.75
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterium monohydride;4-nitro-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?

The IUPAC name of deuterium monohydride;4-nitro-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] (CID 158234555) is deuterium monohydride;4-nitro-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole].

What is the SMILES notation for deuterium monohydride;4-nitro-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?

The canonical SMILES for deuterium monohydride;4-nitro-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] is CN1C(=CC=C2C=C([N+](=O)[O-])C=CC2=O)C(C)(C)c2ccccc21.CN1c2ccccc2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2.[H][2H].

What is the InChIKey of deuterium monohydride;4-nitro-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?

The InChIKey is GEUMLKGGFSIABL-FCHARDOESA-N. The full InChI is InChI=1S/2C19H18N2O3.H2/c1-18(2)15-6-4-5-7-16(15)20(3)19(18)11-10-13-12-14(21(22)23)8-9-17(13)24-19;1-19(2)15-6-4-5-7-16(15)20(3)18(19)11-8-13-12-14(21(23)24)9-10-17(13)22;/h2*4-12H,1-3H3;1H/i;;1+1.

What are the key properties of deuterium monohydride;4-nitro-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]?

deuterium monohydride;4-nitro-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] has a molecular weight of 647.75 g/mol, XLogP of 7.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for deuterium monohydride;4-nitro-6-[2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclohexa-2,4-dien-1-one;1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole] is sourced from PubChem (CID 158234555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).