(2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile

C30H29N3O3 — CID 177440165

About (2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile

(2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile (PubChem CID 177440165) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is (2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile.

Molecular Properties

• Compound Name: (2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile
• PubChem CID: 177440165
• Molecular Formula: C30H29N3O3
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.22
• IUPAC Name: (2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile
• SMILES: CC(/C=C\c1ccc2c(c1)C(C)(C)C1(C=Cc3cc([N+](=O)[O-])ccc3O1)N2C)=C\C=C\C(C)=C\C#N
• InChI: InChI=1S/C30H29N3O3/c1-21(7-6-8-22(2)16-18-31)9-10-23-11-13-27-26(19-23)29(3,4)30(32(27)5)17-15-24-20-25(33(34)35)12-14-28(24)36-30/h6-17,19-20H,1-5H3/b8-6+,10-9-,21-7+,22-16+
• InChIKey: WJDASMXDKCTMQH-ZOPOEBOMSA-N
• XLogP: 7.11
• TPSA: 79.40 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile?

The IUPAC name of (2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile (CID 177440165) is (2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile.

What is the SMILES notation for (2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile?

The canonical SMILES for (2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile is CC(/C=C\c1ccc2c(c1)C(C)(C)C1(C=Cc3cc([N+](=O)[O-])ccc3O1)N2C)=C\C=C\C(C)=C\C#N.

What is the InChIKey of (2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile?

The InChIKey is WJDASMXDKCTMQH-ZOPOEBOMSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-21(7-6-8-22(2)16-18-31)9-10-23-11-13-27-26(19-23)29(3,4)30(32(27)5)17-15-24-20-25(33(34)35)12-14-28(24)36-30/h6-17,19-20H,1-5H3/b8-6+,10-9-,21-7+,22-16+.

What are the key properties of (2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile?

(2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile has a molecular weight of 479.58 g/mol, XLogP of 7.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8Z)-3,7-dimethyl-9-(1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-5'-yl)nona-2,4,6,8-tetraenenitrile is sourced from PubChem (CID 177440165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).