9-[2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole

C49H28N4O — CID 163948127

About 9-[2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole

9-[2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 163948127) has the molecular formula C49H28N4O and a molecular weight of 688.79 g/mol. Its IUPAC name is 9-[2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 163948127
• Molecular Formula: C49H28N4O
• Molecular Weight: 688.79 g/mol
• Exact Mass: 688.23
• IUPAC Name: 9-[2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: c1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4ccccc43)nc(-c3cccc4oc5cc6c(cc5c34)-c3cccc4cccc-6c34)n2)cc1
• InChI: InChI=1S/C49H28N4O/c1-2-13-30(14-3-1)47-50-48(35-19-6-9-25-42(35)53-40-23-7-4-17-31(40)32-18-5-8-24-41(32)53)52-49(51-47)36-22-12-26-43-46(36)39-27-37-33-20-10-15-29-16-11-21-34(45(29)33)38(37)28-44(39)54-43/h1-28H
• InChIKey: RWYIZXSAUUHAGU-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.79
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole?

The IUPAC name of 9-[2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole (CID 163948127) is 9-[2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole.

What is the SMILES notation for 9-[2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole?

The canonical SMILES for 9-[2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole is c1ccc(-c2nc(-c3ccccc3-n3c4ccccc4c4ccccc43)nc(-c3cccc4oc5cc6c(cc5c34)-c3cccc4cccc-6c34)n2)cc1.

What is the InChIKey of 9-[2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole?

The InChIKey is RWYIZXSAUUHAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4O/c1-2-13-30(14-3-1)47-50-48(35-19-6-9-25-42(35)53-40-23-7-4-17-31(40)32-18-5-8-24-41(32)53)52-49(51-47)36-22-12-26-43-46(36)39-27-37-33-20-10-15-29-16-11-21-34(45(29)33)38(37)28-44(39)54-43/h1-28H.

What are the key properties of 9-[2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole?

9-[2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole has a molecular weight of 688.79 g/mol, XLogP of 12.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 163948127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).