ethane;3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole

C53H42N4O — CID 166096969

About ethane;3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole

ethane;3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole (PubChem CID 166096969) has the molecular formula C53H42N4O and a molecular weight of 750.95 g/mol. Its IUPAC name is ethane;3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: ethane;3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole
• PubChem CID: 166096969
• Molecular Formula: C53H42N4O
• Molecular Weight: 750.95 g/mol
• Exact Mass: 750.34
• IUPAC Name: ethane;3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole
• SMILES: C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c34)c2)n1.CC
• InChI: InChI=1S/C51H36N4O.C2H6/c1-3-15-33(4-2)49-52-50(34-16-7-5-8-17-34)54-51(53-49)38-19-13-18-37(30-38)40-23-14-25-47-48(40)43-32-36(27-29-46(43)56-47)35-26-28-45-42(31-35)41-22-11-12-24-44(41)55(45)39-20-9-6-10-21-39;1-2/h3-32H,1-2H3;1-2H3/b15-3-,33-4+
• InChIKey: GVSMHDGDXUFCQX-ZHJQZZHJSA-N
• XLogP: 14.54
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.95
LogP ≤ 5	14.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole?

The IUPAC name of ethane;3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole (CID 166096969) is ethane;3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole.

What is the SMILES notation for ethane;3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole?

The canonical SMILES for ethane;3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole is C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c34)c2)n1.CC.

What is the InChIKey of ethane;3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole?

The InChIKey is GVSMHDGDXUFCQX-ZHJQZZHJSA-N. The full InChI is InChI=1S/C51H36N4O.C2H6/c1-3-15-33(4-2)49-52-50(34-16-7-5-8-17-34)54-51(53-49)38-19-13-18-37(30-38)40-23-14-25-47-48(40)43-32-36(27-29-46(43)56-47)35-26-28-45-42(31-35)41-22-11-12-24-44(41)55(45)39-20-9-6-10-21-39;1-2/h3-32H,1-2H3;1-2H3/b15-3-,33-4+;.

What are the key properties of ethane;3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole?

ethane;3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole has a molecular weight of 750.95 g/mol, XLogP of 14.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-[9-[3-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 166096969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).