11-(3,5-diphenyl-2,4-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)-12-phenyl-3,8-di(pyrimidin-2-yl)indolo[2,3-a]carbazole

C49H30N8 — CID 163731240

About 11-(3,5-diphenyl-2,4-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)-12-phenyl-3,8-di(pyrimidin-2-yl)indolo[2,3-a]carbazole

11-(3,5-diphenyl-2,4-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)-12-phenyl-3,8-di(pyrimidin-2-yl)indolo[2,3-a]carbazole (PubChem CID 163731240) has the molecular formula C49H30N8 and a molecular weight of 730.84 g/mol. Its IUPAC name is 11-(3,5-diphenyl-2,4-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)-12-phenyl-3,8-di(pyrimidin-2-yl)indolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 11-(3,5-diphenyl-2,4-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)-12-phenyl-3,8-di(pyrimidin-2-yl)indolo[2,3-a]carbazole
• PubChem CID: 163731240
• Molecular Formula: C49H30N8
• Molecular Weight: 730.84 g/mol
• Exact Mass: 730.26
• IUPAC Name: 11-(3,5-diphenyl-2,4-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)-12-phenyl-3,8-di(pyrimidin-2-yl)indolo[2,3-a]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3)c3c(n2)C3n2c3ccc(-c4ncccn4)cc3c3ccc4c5cc(-c6ncccn6)ccc5n(-c5ccccc5)c4c32)cc1
• InChI: InChI=1S/C49H30N8/c1-4-12-30(13-5-1)42-41-43(55-49(54-42)31-14-6-2-7-15-31)46(41)57-40-23-19-33(48-52-26-11-27-53-48)29-38(40)36-21-20-35-37-28-32(47-50-24-10-25-51-47)18-22-39(37)56(44(35)45(36)57)34-16-8-3-9-17-34/h1-29,46H
• InChIKey: KZSPYLGQMKWUSU-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 87.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.84
LogP ≤ 5	10.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 11-(3,5-diphenyl-2,4-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)-12-phenyl-3,8-di(pyrimidin-2-yl)indolo[2,3-a]carbazole?

The IUPAC name of 11-(3,5-diphenyl-2,4-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)-12-phenyl-3,8-di(pyrimidin-2-yl)indolo[2,3-a]carbazole (CID 163731240) is 11-(3,5-diphenyl-2,4-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)-12-phenyl-3,8-di(pyrimidin-2-yl)indolo[2,3-a]carbazole.

What is the SMILES notation for 11-(3,5-diphenyl-2,4-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)-12-phenyl-3,8-di(pyrimidin-2-yl)indolo[2,3-a]carbazole?

The canonical SMILES for 11-(3,5-diphenyl-2,4-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)-12-phenyl-3,8-di(pyrimidin-2-yl)indolo[2,3-a]carbazole is c1ccc(-c2nc(-c3ccccc3)c3c(n2)C3n2c3ccc(-c4ncccn4)cc3c3ccc4c5cc(-c6ncccn6)ccc5n(-c5ccccc5)c4c32)cc1.

What is the InChIKey of 11-(3,5-diphenyl-2,4-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)-12-phenyl-3,8-di(pyrimidin-2-yl)indolo[2,3-a]carbazole?

The InChIKey is KZSPYLGQMKWUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N8/c1-4-12-30(13-5-1)42-41-43(55-49(54-42)31-14-6-2-7-15-31)46(41)57-40-23-19-33(48-52-26-11-27-53-48)29-38(40)36-21-20-35-37-28-32(47-50-24-10-25-51-47)18-22-39(37)56(44(35)45(36)57)34-16-8-3-9-17-34/h1-29,46H.

What are the key properties of 11-(3,5-diphenyl-2,4-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)-12-phenyl-3,8-di(pyrimidin-2-yl)indolo[2,3-a]carbazole?

11-(3,5-diphenyl-2,4-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)-12-phenyl-3,8-di(pyrimidin-2-yl)indolo[2,3-a]carbazole has a molecular weight of 730.84 g/mol, XLogP of 10.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,5-diphenyl-2,4-diazabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)-12-phenyl-3,8-di(pyrimidin-2-yl)indolo[2,3-a]carbazole is sourced from PubChem (CID 163731240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).