12-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-11-[(2Z,4Z)-hexa-2,4-dienyl]-5,6-dihydroindolo[2,3-a]carbazole

C49H37N7 — CID 170204721

About 12-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-11-[(2Z,4Z)-hexa-2,4-dienyl]-5,6-dihydroindolo[2,3-a]carbazole

12-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-11-[(2Z,4Z)-hexa-2,4-dienyl]-5,6-dihydroindolo[2,3-a]carbazole (PubChem CID 170204721) has the molecular formula C49H37N7 and a molecular weight of 723.88 g/mol. Its IUPAC name is 12-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-11-[(2Z,4Z)-hexa-2,4-dienyl]-5,6-dihydroindolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-11-[(2Z,4Z)-hexa-2,4-dienyl]-5,6-dihydroindolo[2,3-a]carbazole
• PubChem CID: 170204721
• Molecular Formula: C49H37N7
• Molecular Weight: 723.88 g/mol
• Exact Mass: 723.31
• IUPAC Name: 12-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-11-[(2Z,4Z)-hexa-2,4-dienyl]-5,6-dihydroindolo[2,3-a]carbazole
• SMILES: C/C=C\C=C/Cn1c2c(c3ccccc31)CCc1c-2n(-c2nc(-c3ccc(-c4ccccc4)nc3)nc(-c3ccc(-c4ccccc4)nc3)n2)c2ccccc12
• InChI: InChI=1S/C49H37N7/c1-2-3-4-15-30-55-43-22-13-11-20-37(43)39-26-27-40-38-21-12-14-23-44(38)56(46(40)45(39)55)49-53-47(35-24-28-41(50-31-35)33-16-7-5-8-17-33)52-48(54-49)36-25-29-42(51-32-36)34-18-9-6-10-19-34/h2-25,28-29,31-32H,26-27,30H2,1H3/b3-2-,15-4-
• InChIKey: AGHXMUFWNPYLFI-MJTOKJLYSA-N
• XLogP: 11.13
• TPSA: 74.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.88
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-11-[(2Z,4Z)-hexa-2,4-dienyl]-5,6-dihydroindolo[2,3-a]carbazole?

The IUPAC name of 12-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-11-[(2Z,4Z)-hexa-2,4-dienyl]-5,6-dihydroindolo[2,3-a]carbazole (CID 170204721) is 12-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-11-[(2Z,4Z)-hexa-2,4-dienyl]-5,6-dihydroindolo[2,3-a]carbazole.

What is the SMILES notation for 12-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-11-[(2Z,4Z)-hexa-2,4-dienyl]-5,6-dihydroindolo[2,3-a]carbazole?

The canonical SMILES for 12-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-11-[(2Z,4Z)-hexa-2,4-dienyl]-5,6-dihydroindolo[2,3-a]carbazole is C/C=C\C=C/Cn1c2c(c3ccccc31)CCc1c-2n(-c2nc(-c3ccc(-c4ccccc4)nc3)nc(-c3ccc(-c4ccccc4)nc3)n2)c2ccccc12.

What is the InChIKey of 12-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-11-[(2Z,4Z)-hexa-2,4-dienyl]-5,6-dihydroindolo[2,3-a]carbazole?

The InChIKey is AGHXMUFWNPYLFI-MJTOKJLYSA-N. The full InChI is InChI=1S/C49H37N7/c1-2-3-4-15-30-55-43-22-13-11-20-37(43)39-26-27-40-38-21-12-14-23-44(38)56(46(40)45(39)55)49-53-47(35-24-28-41(50-31-35)33-16-7-5-8-17-33)52-48(54-49)36-25-29-42(51-32-36)34-18-9-6-10-19-34/h2-25,28-29,31-32H,26-27,30H2,1H3/b3-2-,15-4-.

What are the key properties of 12-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-11-[(2Z,4Z)-hexa-2,4-dienyl]-5,6-dihydroindolo[2,3-a]carbazole?

12-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-11-[(2Z,4Z)-hexa-2,4-dienyl]-5,6-dihydroindolo[2,3-a]carbazole has a molecular weight of 723.88 g/mol, XLogP of 11.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4,6-bis(6-phenyl-3-pyridinyl)-1,3,5-triazin-2-yl]-11-[(2Z,4Z)-hexa-2,4-dienyl]-5,6-dihydroindolo[2,3-a]carbazole is sourced from PubChem (CID 170204721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).