21-[4-(9,9-dimethylfluoren-4-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

C48H31N5S — CID 176627100

About 21-[4-(9,9-dimethylfluoren-4-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

21-[4-(9,9-dimethylfluoren-4-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627100) has the molecular formula C48H31N5S and a molecular weight of 709.88 g/mol. Its IUPAC name is 21-[4-(9,9-dimethylfluoren-4-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 21-[4-(9,9-dimethylfluoren-4-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• PubChem CID: 176627100
• Molecular Formula: C48H31N5S
• Molecular Weight: 709.88 g/mol
• Exact Mass: 709.23
• IUPAC Name: 21-[4-(9,9-dimethylfluoren-4-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• SMILES: CC1(C)c2ccccc2-c2c(-c3nc(-c4cccc5ccccc45)nc(-n4c5ccccc5c5c6cccc7c6n(c54)-c4ccccc4S7)n3)cccc21
• InChI: InChI=1S/C48H31N5S/c1-48(2)35-22-7-5-17-31(35)41-34(21-12-23-36(41)48)45-49-44(30-19-11-15-28-14-3-4-16-29(28)30)50-47(51-45)53-37-24-8-6-18-32(37)42-33-20-13-27-40-43(33)52(46(42)53)38-25-9-10-26-39(38)54-40/h3-27H,1-2H3
• InChIKey: MVVGPWDUGRJZQI-UHFFFAOYSA-N
• XLogP: 12.17
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.88
LogP ≤ 5	12.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 21-[4-(9,9-dimethylfluoren-4-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The IUPAC name of 21-[4-(9,9-dimethylfluoren-4-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (CID 176627100) is 21-[4-(9,9-dimethylfluoren-4-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

What is the SMILES notation for 21-[4-(9,9-dimethylfluoren-4-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The canonical SMILES for 21-[4-(9,9-dimethylfluoren-4-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is CC1(C)c2ccccc2-c2c(-c3nc(-c4cccc5ccccc45)nc(-n4c5ccccc5c5c6cccc7c6n(c54)-c4ccccc4S7)n3)cccc21.

What is the InChIKey of 21-[4-(9,9-dimethylfluoren-4-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The InChIKey is MVVGPWDUGRJZQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N5S/c1-48(2)35-22-7-5-17-31(35)41-34(21-12-23-36(41)48)45-49-44(30-19-11-15-28-14-3-4-16-29(28)30)50-47(51-45)53-37-24-8-6-18-32(37)42-33-20-13-27-40-43(33)52(46(42)53)38-25-9-10-26-39(38)54-40/h3-27H,1-2H3.

What are the key properties of 21-[4-(9,9-dimethylfluoren-4-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

21-[4-(9,9-dimethylfluoren-4-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 709.88 g/mol, XLogP of 12.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-(9,9-dimethylfluoren-4-yl)-6-naphthalen-1-yl-1,3,5-triazin-2-yl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).