2-naphthalen-2-yl-4-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine

C47H27N3O — CID 166846387

About 2-naphthalen-2-yl-4-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine

2-naphthalen-2-yl-4-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 166846387) has the molecular formula C47H27N3O and a molecular weight of 649.75 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-4-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 166846387
• Molecular Formula: C47H27N3O
• Molecular Weight: 649.75 g/mol
• Exact Mass: 649.22
• IUPAC Name: 2-naphthalen-2-yl-4-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cccc5oc6c7c(ccc6c45)-c4cccc5cccc-7c45)n3)cc2)cc1
• InChI: InChI=1S/C47H27N3O/c1-2-9-28(10-3-1)30-19-22-32(23-20-30)45-48-46(34-24-21-29-11-4-5-12-33(29)27-34)50-47(49-45)39-17-8-18-40-42(39)38-26-25-36-35-15-6-13-31-14-7-16-37(41(31)35)43(36)44(38)51-40/h1-27H
• InChIKey: NRNQSFOKBJISKW-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.75
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-4-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-naphthalen-2-yl-4-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 166846387) is 2-naphthalen-2-yl-4-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-naphthalen-2-yl-4-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-naphthalen-2-yl-4-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccc5ccccc5c4)nc(-c4cccc5oc6c7c(ccc6c45)-c4cccc5cccc-7c45)n3)cc2)cc1.

What is the InChIKey of 2-naphthalen-2-yl-4-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is NRNQSFOKBJISKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3O/c1-2-9-28(10-3-1)30-19-22-32(23-20-30)45-48-46(34-24-21-29-11-4-5-12-33(29)27-34)50-47(49-45)39-17-8-18-40-42(39)38-26-25-36-35-15-6-13-31-14-7-16-37(41(31)35)43(36)44(38)51-40/h1-27H.

What are the key properties of 2-naphthalen-2-yl-4-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine?

2-naphthalen-2-yl-4-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 649.75 g/mol, XLogP of 12.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-4-(4-oxahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 166846387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).