21-[4-[(7R)-7-[[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]methyl]-7-methyl-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-19-(9,9-dimethylfluoren-4-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

C76H50ClN7 — CID 142569991

About 21-[4-[(7R)-7-[[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]methyl]-7-methyl-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-19-(9,9-dimethylfluoren-4-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene

21-[4-[(7R)-7-[[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]methyl]-7-methyl-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-19-(9,9-dimethylfluoren-4-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 142569991) has the molecular formula C76H50ClN7 and a molecular weight of 1096.74 g/mol. Its IUPAC name is 21-[4-[(7R)-7-[[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]methyl]-7-methyl-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-19-(9,9-dimethylfluoren-4-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 21-[4-[(7R)-7-[[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]methyl]-7-methyl-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-19-(9,9-dimethylfluoren-4-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• PubChem CID: 142569991
• Molecular Formula: C76H50ClN7
• Molecular Weight: 1096.74 g/mol
• Exact Mass: 1095.38
• IUPAC Name: 21-[4-[(7R)-7-[[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]methyl]-7-methyl-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-19-(9,9-dimethylfluoren-4-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
• SMILES: CC1(C)c2ccccc2-c2c(-c3cccc4c5c6ccccc6c6ccccc6c5n(-c5nc(-c6ccc7c(c6)[C@]7(C)Cc6cc(-c7nc(Cl)nc(-c8ccccc8)n7)cc7ccccc67)nc(-c6ccc7ccccc7c6)n5)c34)cccc21
• InChI: InChI=1S/C76H50ClN7/c1-75(2)61-33-16-15-29-59(61)65-56(30-18-34-63(65)75)58-31-17-32-60-66-55-27-13-11-25-53(55)54-26-12-14-28-57(54)68(66)84(67(58)60)74-82-70(48-36-35-44-19-7-8-22-46(44)39-48)79-71(83-74)49-37-38-62-64(42-49)76(62,3)43-51-41-50(40-47-23-9-10-24-52(47)51)72-78-69(80-73(77)81-72)45-20-5-4-6-21-45/h4-42H,43H2,1-3H3/t76-/m1/s1
• InChIKey: XUIVSVLZEUHQPM-MEARCMEJSA-N
• XLogP: 18.92
• TPSA: 82.27 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.74
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-[4-[(7R)-7-[[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]methyl]-7-methyl-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-19-(9,9-dimethylfluoren-4-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The IUPAC name of 21-[4-[(7R)-7-[[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]methyl]-7-methyl-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-19-(9,9-dimethylfluoren-4-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene (CID 142569991) is 21-[4-[(7R)-7-[[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]methyl]-7-methyl-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-19-(9,9-dimethylfluoren-4-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 21-[4-[(7R)-7-[[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]methyl]-7-methyl-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-19-(9,9-dimethylfluoren-4-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 21-[4-[(7R)-7-[[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]methyl]-7-methyl-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-19-(9,9-dimethylfluoren-4-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is CC1(C)c2ccccc2-c2c(-c3cccc4c5c6ccccc6c6ccccc6c5n(-c5nc(-c6ccc7c(c6)[C@]7(C)Cc6cc(-c7nc(Cl)nc(-c8ccccc8)n7)cc7ccccc67)nc(-c6ccc7ccccc7c6)n5)c34)cccc21.

What is the InChIKey of 21-[4-[(7R)-7-[[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]methyl]-7-methyl-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-19-(9,9-dimethylfluoren-4-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

The InChIKey is XUIVSVLZEUHQPM-MEARCMEJSA-N. The full InChI is InChI=1S/C76H50ClN7/c1-75(2)61-33-16-15-29-59(61)65-56(30-18-34-63(65)75)58-31-17-32-60-66-55-27-13-11-25-53(55)54-26-12-14-28-57(54)68(66)84(67(58)60)74-82-70(48-36-35-44-19-7-8-22-46(44)39-48)79-71(83-74)49-37-38-62-64(42-49)76(62,3)43-51-41-50(40-47-23-9-10-24-52(47)51)72-78-69(80-73(77)81-72)45-20-5-4-6-21-45/h4-42H,43H2,1-3H3/t76-/m1/s1.

What are the key properties of 21-[4-[(7R)-7-[[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]methyl]-7-methyl-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-19-(9,9-dimethylfluoren-4-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene?

21-[4-[(7R)-7-[[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]methyl]-7-methyl-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-19-(9,9-dimethylfluoren-4-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 1096.74 g/mol, XLogP of 18.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-[(7R)-7-[[3-(4-chloro-6-phenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]methyl]-7-methyl-3-bicyclo[4.1.0]hepta-1(6),2,4-trienyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]-19-(9,9-dimethylfluoren-4-yl)-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 142569991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).