5-phenyl-9-[4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole

C44H29N5O — CID 163859807

About 5-phenyl-9-[4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole

5-phenyl-9-[4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole (PubChem CID 163859807) has the molecular formula C44H29N5O and a molecular weight of 643.75 g/mol. Its IUPAC name is 5-phenyl-9-[4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-phenyl-9-[4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 163859807
• Molecular Formula: C44H29N5O
• Molecular Weight: 643.75 g/mol
• Exact Mass: 643.24
• IUPAC Name: 5-phenyl-9-[4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole
• SMILES: C1=CC2c3cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccnc5)n4)ccc3OC2c2c1n(-c1ccccc1)c1ccccc21
• InChI: InChI=1S/C44H29N5O/c1-3-10-28(11-4-1)29-17-19-30(20-18-29)42-46-43(48-44(47-42)32-12-9-25-45-27-32)31-21-24-39-36(26-31)34-22-23-38-40(41(34)50-39)35-15-7-8-16-37(35)49(38)33-13-5-2-6-14-33/h1-27,34,41H
• InChIKey: XWYISDKQURHJHY-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 65.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.75
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-9-[4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-phenyl-9-[4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole (CID 163859807) is 5-phenyl-9-[4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole.

What is the SMILES notation for 5-phenyl-9-[4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole?

The canonical SMILES for 5-phenyl-9-[4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole is C1=CC2c3cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccnc5)n4)ccc3OC2c2c1n(-c1ccccc1)c1ccccc21.

What is the InChIKey of 5-phenyl-9-[4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole?

The InChIKey is XWYISDKQURHJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N5O/c1-3-10-28(11-4-1)29-17-19-30(20-18-29)42-46-43(48-44(47-42)32-12-9-25-45-27-32)31-21-24-39-36(26-31)34-22-23-38-40(41(34)50-39)35-15-7-8-16-37(35)49(38)33-13-5-2-6-14-33/h1-27,34,41H.

What are the key properties of 5-phenyl-9-[4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole?

5-phenyl-9-[4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole has a molecular weight of 643.75 g/mol, XLogP of 10.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-phenyl-9-[4-(4-phenylphenyl)-6-pyridin-3-yl-1,3,5-triazin-2-yl]-7a,12a-dihydro-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 163859807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).