3-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole

C49H28N4O — CID 163430381

About 3-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole

3-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole (PubChem CID 163430381) has the molecular formula C49H28N4O and a molecular weight of 688.79 g/mol. Its IUPAC name is 3-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
• PubChem CID: 163430381
• Molecular Formula: C49H28N4O
• Molecular Weight: 688.79 g/mol
• Exact Mass: 688.23
• IUPAC Name: 3-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
• SMILES: c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc(-c3c4c(cc5oc6ccccc6c35)-c3cccc5cccc-4c35)n2)cc1
• InChI: InChI=1S/C49H28N4O/c1-3-13-30(14-4-1)47-50-48(31-25-26-40-37(27-31)33-19-7-9-23-39(33)53(40)32-17-5-2-6-18-32)52-49(51-47)46-44-36-22-12-16-29-15-11-21-34(43(29)36)38(44)28-42-45(46)35-20-8-10-24-41(35)54-42/h1-28H
• InChIKey: APYWLCFURBRGBD-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 3-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?

The IUPAC name of 3-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole (CID 163430381) is 3-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole is c1ccc(-c2nc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)nc(-c3c4c(cc5oc6ccccc6c35)-c3cccc5cccc-4c35)n2)cc1.

What is the InChIKey of 3-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?

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

What are the key properties of 3-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole?

3-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole 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 3-[4-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2,4(12),5,7,9,13,15,17,19(23),20-undecaen-3-yl)-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 163430381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).