8-(9,9-dimethylfluoren-2-yl)-18-[4-[4-(15-methylidene-8,23-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16,18,20,22-undecaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15-thia-8,10-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16(21),17,19,22-undecaene

C74H45N7S — CID 145353997

About 8-(9,9-dimethylfluoren-2-yl)-18-[4-[4-(15-methylidene-8,23-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16,18,20,22-undecaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15-thia-8,10-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16(21),17,19,22-undecaene

8-(9,9-dimethylfluoren-2-yl)-18-[4-[4-(15-methylidene-8,23-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16,18,20,22-undecaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15-thia-8,10-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16(21),17,19,22-undecaene (PubChem CID 145353997) has the molecular formula C74H45N7S and a molecular weight of 1064.29 g/mol. Its IUPAC name is 8-(9,9-dimethylfluoren-2-yl)-18-[4-[4-(15-methylidene-8,23-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16,18,20,22-undecaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15-thia-8,10-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16(21),17,19,22-undecaene.

Molecular Properties

• Compound Name: 8-(9,9-dimethylfluoren-2-yl)-18-[4-[4-(15-methylidene-8,23-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16,18,20,22-undecaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15-thia-8,10-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16(21),17,19,22-undecaene
• PubChem CID: 145353997
• Molecular Formula: C74H45N7S
• Molecular Weight: 1064.29 g/mol
• Exact Mass: 1063.35
• IUPAC Name: 8-(9,9-dimethylfluoren-2-yl)-18-[4-[4-(15-methylidene-8,23-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16,18,20,22-undecaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15-thia-8,10-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16(21),17,19,22-undecaene
• SMILES: C=c1c2ccccc2c2nc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc7c(c6)sc6c8ccnc9c8c(cc76)-c6ccccc6N9c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5)n4)c4cccc(c12)c34
• InChI: InChI=1S/C74H45N7S/c1-41-47-18-7-8-21-52(47)67-64(41)54-23-15-27-62-66(54)68(76-67)53-22-11-14-26-61(53)81(62)73-78-70(43-16-5-4-6-17-43)77-71(79-73)44-30-28-42(29-31-44)45-32-34-51-57-40-56-50-20-10-13-25-60(50)80(72-65(56)55(36-37-75-72)69(57)82-63(51)38-45)46-33-35-49-48-19-9-12-24-58(48)74(2,3)59(49)39-46/h4-40H,1H2,2-3H3
• InChIKey: NKXPAQWEVVQZFZ-UHFFFAOYSA-N
• XLogP: 18.63
• TPSA: 72.62 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.29
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(9,9-dimethylfluoren-2-yl)-18-[4-[4-(15-methylidene-8,23-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16,18,20,22-undecaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15-thia-8,10-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16(21),17,19,22-undecaene?

The IUPAC name of 8-(9,9-dimethylfluoren-2-yl)-18-[4-[4-(15-methylidene-8,23-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16,18,20,22-undecaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15-thia-8,10-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16(21),17,19,22-undecaene (CID 145353997) is 8-(9,9-dimethylfluoren-2-yl)-18-[4-[4-(15-methylidene-8,23-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16,18,20,22-undecaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15-thia-8,10-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16(21),17,19,22-undecaene.

What is the SMILES notation for 8-(9,9-dimethylfluoren-2-yl)-18-[4-[4-(15-methylidene-8,23-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16,18,20,22-undecaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15-thia-8,10-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16(21),17,19,22-undecaene?

The canonical SMILES for 8-(9,9-dimethylfluoren-2-yl)-18-[4-[4-(15-methylidene-8,23-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16,18,20,22-undecaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15-thia-8,10-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16(21),17,19,22-undecaene is C=c1c2ccccc2c2nc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5ccc(-c6ccc7c(c6)sc6c8ccnc9c8c(cc76)-c6ccccc6N9c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5)n4)c4cccc(c12)c34.

What is the InChIKey of 8-(9,9-dimethylfluoren-2-yl)-18-[4-[4-(15-methylidene-8,23-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16,18,20,22-undecaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15-thia-8,10-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16(21),17,19,22-undecaene?

The InChIKey is NKXPAQWEVVQZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H45N7S/c1-41-47-18-7-8-21-52(47)67-64(41)54-23-15-27-62-66(54)68(76-67)53-22-11-14-26-61(53)81(62)73-78-70(43-16-5-4-6-17-43)77-71(79-73)44-30-28-42(29-31-44)45-32-34-51-57-40-56-50-20-10-13-25-60(50)80(72-65(56)55(36-37-75-72)69(57)82-63(51)38-45)46-33-35-49-48-19-9-12-24-58(48)74(2,3)59(49)39-46/h4-40H,1H2,2-3H3.

What are the key properties of 8-(9,9-dimethylfluoren-2-yl)-18-[4-[4-(15-methylidene-8,23-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16,18,20,22-undecaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15-thia-8,10-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16(21),17,19,22-undecaene?

8-(9,9-dimethylfluoren-2-yl)-18-[4-[4-(15-methylidene-8,23-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16,18,20,22-undecaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15-thia-8,10-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16(21),17,19,22-undecaene has a molecular weight of 1064.29 g/mol, XLogP of 18.63, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(9,9-dimethylfluoren-2-yl)-18-[4-[4-(15-methylidene-8,23-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16,18,20,22-undecaen-8-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-15-thia-8,10-diazahexacyclo[11.10.1.02,7.09,24.014,22.016,21]tetracosa-1(24),2,4,6,9,11,13,16(21),17,19,22-undecaene is sourced from PubChem (CID 145353997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).