ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-dimethyl-2-[(Z)-prop-1-enyl]indole

C30H32N4 — CID 144884394

About ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-dimethyl-2-[(Z)-prop-1-enyl]indole

ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-dimethyl-2-[(Z)-prop-1-enyl]indole (PubChem CID 144884394) has the molecular formula C30H32N4 and a molecular weight of 448.61 g/mol. Its IUPAC name is ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-dimethyl-2-[(Z)-prop-1-enyl]indole.

Molecular Properties

• Compound Name: ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-dimethyl-2-[(Z)-prop-1-enyl]indole
• PubChem CID: 144884394
• Molecular Formula: C30H32N4
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.26
• IUPAC Name: ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-dimethyl-2-[(Z)-prop-1-enyl]indole
• SMILES: C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-n2c(/C=C\C)c(C)c3ccc(C)cc32)n1.CC
• InChI: InChI=1S/C28H26N4.C2H6/c1-6-12-21(8-3)26-29-27(22-14-10-9-11-15-22)31-28(30-26)32-24(13-7-2)20(5)23-17-16-19(4)18-25(23)32;1-2/h6-18H,1,3H2,2,4-5H3;1-2H3/b13-7-,21-12+
• InChIKey: NETNTKQEAYYNMB-XLAYWBEBSA-N
• XLogP: 7.91
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-dimethyl-2-[(Z)-prop-1-enyl]indole?

The IUPAC name of ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-dimethyl-2-[(Z)-prop-1-enyl]indole (CID 144884394) is ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-dimethyl-2-[(Z)-prop-1-enyl]indole.

What is the SMILES notation for ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-dimethyl-2-[(Z)-prop-1-enyl]indole?

The canonical SMILES for ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-dimethyl-2-[(Z)-prop-1-enyl]indole is C=C/C=C(\C=C)c1nc(-c2ccccc2)nc(-n2c(/C=C\C)c(C)c3ccc(C)cc32)n1.CC.

What is the InChIKey of ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-dimethyl-2-[(Z)-prop-1-enyl]indole?

The InChIKey is NETNTKQEAYYNMB-XLAYWBEBSA-N. The full InChI is InChI=1S/C28H26N4.C2H6/c1-6-12-21(8-3)26-29-27(22-14-10-9-11-15-22)31-28(30-26)32-24(13-7-2)20(5)23-17-16-19(4)18-25(23)32;1-2/h6-18H,1,3H2,2,4-5H3;1-2H3/b13-7-,21-12+;.

What are the key properties of ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-dimethyl-2-[(Z)-prop-1-enyl]indole?

ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-dimethyl-2-[(Z)-prop-1-enyl]indole has a molecular weight of 448.61 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-3,6-dimethyl-2-[(Z)-prop-1-enyl]indole is sourced from PubChem (CID 144884394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).