18-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene

C53H34N4OS — CID 177086378

About 18-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene

18-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene (PubChem CID 177086378) has the molecular formula C53H34N4OS and a molecular weight of 774.95 g/mol. Its IUPAC name is 18-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 18-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
• PubChem CID: 177086378
• Molecular Formula: C53H34N4OS
• Molecular Weight: 774.95 g/mol
• Exact Mass: 774.25
• IUPAC Name: 18-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc5ccc6oc7ccc8sc(-c9ccccc9)nc8c7c6c5c4)nc(-c4ccccc4-c4ccccc4)n3)cc21
• InChI: InChI=1S/C53H34N4OS/c1-53(2)41-20-12-11-18-37(41)38-25-23-35(30-42(38)53)50-55-49(56-51(57-50)39-19-10-9-17-36(39)31-13-5-3-6-14-31)34-22-21-32-24-26-43-46(40(32)29-34)47-44(58-43)27-28-45-48(47)54-52(59-45)33-15-7-4-8-16-33/h3-30H,1-2H3
• InChIKey: OTRLYTSQSBBVIG-UHFFFAOYSA-N
• XLogP: 14.18
• TPSA: 64.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.95
LogP ≤ 5	14.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 18-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?

The IUPAC name of 18-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene (CID 177086378) is 18-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene.

What is the SMILES notation for 18-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?

The canonical SMILES for 18-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc5ccc6oc7ccc8sc(-c9ccccc9)nc8c7c6c5c4)nc(-c4ccccc4-c4ccccc4)n3)cc21.

What is the InChIKey of 18-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?

The InChIKey is OTRLYTSQSBBVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4OS/c1-53(2)41-20-12-11-18-37(41)38-25-23-35(30-42(38)53)50-55-49(56-51(57-50)39-19-10-9-17-36(39)31-13-5-3-6-14-31)34-22-21-32-24-26-43-46(40(32)29-34)47-44(58-43)27-28-45-48(47)54-52(59-45)33-15-7-4-8-16-33/h3-30H,1-2H3.

What are the key properties of 18-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene?

18-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene has a molecular weight of 774.95 g/mol, XLogP of 14.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[4-(9,9-dimethylfluoren-2-yl)-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]-5-phenyl-11-oxa-6-thia-4-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15(20),16,18-nonaene is sourced from PubChem (CID 177086378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).