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-phenyl-6-(9-phenylcarbazol-3-yl)carbazole

C69H47N5O — CID 154647033

About 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-phenyl-6-(9-phenylcarbazol-3-yl)carbazole

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-phenyl-6-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 154647033) has the molecular formula C69H47N5O and a molecular weight of 962.17 g/mol. Its IUPAC name is 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-phenyl-6-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

• Compound Name: 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-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
• PubChem CID: 154647033
• Molecular Formula: C69H47N5O
• Molecular Weight: 962.17 g/mol
• Exact Mass: 961.38
• IUPAC Name: 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-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
• SMILES: C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc6n7-c6ccccc6)cc5c34)c2)n1
• InChI: InChI=1S/C69H47N5O/c1-3-18-44(4-2)67-70-68(45-19-8-5-9-20-45)72-69(71-67)51-22-16-21-50(39-51)54-28-17-30-65-66(54)59-43-49(34-38-64(59)75-65)48-33-37-63-58(42-48)57-41-47(32-36-62(57)74(63)53-25-12-7-13-26-53)46-31-35-61-56(40-46)55-27-14-15-29-60(55)73(61)52-23-10-6-11-24-52/h3-43H,1-2H3/b18-3-,44-4+
• InChIKey: NXMDPKJPMNSWSO-LIBVWIETSA-N
• XLogP: 18.28
• TPSA: 61.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.17
LogP ≤ 5	18.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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-phenyl-6-(9-phenylcarbazol-3-yl)carbazole?

The IUPAC name of 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-phenyl-6-(9-phenylcarbazol-3-yl)carbazole (CID 154647033) is 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-phenyl-6-(9-phenylcarbazol-3-yl)carbazole.

What is the SMILES notation for 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-phenyl-6-(9-phenylcarbazol-3-yl)carbazole?

The canonical SMILES for 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-phenyl-6-(9-phenylcarbazol-3-yl)carbazole is C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-c2cccc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc6n7-c6ccccc6)cc5c34)c2)n1.

What is the InChIKey of 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-phenyl-6-(9-phenylcarbazol-3-yl)carbazole?

The InChIKey is NXMDPKJPMNSWSO-LIBVWIETSA-N. The full InChI is InChI=1S/C69H47N5O/c1-3-18-44(4-2)67-70-68(45-19-8-5-9-20-45)72-69(71-67)51-22-16-21-50(39-51)54-28-17-30-65-66(54)59-43-49(34-38-64(59)75-65)48-33-37-63-58(42-48)57-41-47(32-36-62(57)74(63)53-25-12-7-13-26-53)46-31-35-61-56(40-46)55-27-14-15-29-60(55)73(61)52-23-10-6-11-24-52/h3-43H,1-2H3/b18-3-,44-4+.

What are the key properties of 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-phenyl-6-(9-phenylcarbazol-3-yl)carbazole?

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-phenyl-6-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 962.17 g/mol, XLogP of 18.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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-phenyl-6-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 154647033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).