21-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-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;ethane

C61H40N4S — CID 142571144

About 21-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-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;ethane

21-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-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;ethane (PubChem CID 142571144) has the molecular formula C61H40N4S and a molecular weight of 861.09 g/mol. Its IUPAC name is 21-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-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;ethane.

Molecular Properties

• Compound Name: 21-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-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;ethane
• PubChem CID: 142571144
• Molecular Formula: C61H40N4S
• Molecular Weight: 861.09 g/mol
• Exact Mass: 860.30
• IUPAC Name: 21-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-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;ethane
• SMILES: CC.c1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-n4c5c(-c6cccc7c6sc6ccc8ccccc8c67)cccc5c5c6ccccc6c6ccccc6c54)n3)ccc2c1
• InChI: InChI=1S/C59H34N4S.C2H6/c1-3-16-38-33-40(29-27-35(38)13-1)57-60-58(41-30-28-36-14-2-4-17-39(36)34-41)62-59(61-57)63-54-47(48-24-12-26-50-52-42-18-6-5-15-37(42)31-32-51(52)64-56(48)50)23-11-25-49(54)53-45-21-9-7-19-43(45)44-20-8-10-22-46(44)55(53)63;1-2/h1-34H;1-2H3
• InChIKey: KPNHLFWCHFKSCH-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.09
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-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;ethane?

The IUPAC name of 21-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-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;ethane (CID 142571144) is 21-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-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;ethane.

What is the SMILES notation for 21-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-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;ethane?

The canonical SMILES for 21-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-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;ethane is CC.c1ccc2cc(-c3nc(-c4ccc5ccccc5c4)nc(-n4c5c(-c6cccc7c6sc6ccc8ccccc8c67)cccc5c5c6ccccc6c6ccccc6c54)n3)ccc2c1.

What is the InChIKey of 21-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-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;ethane?

The InChIKey is KPNHLFWCHFKSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34N4S.C2H6/c1-3-16-38-33-40(29-27-35(38)13-1)57-60-58(41-30-28-36-14-2-4-17-39(36)34-41)62-59(61-57)63-54-47(48-24-12-26-50-52-42-18-6-5-15-37(42)31-32-51(52)64-56(48)50)23-11-25-49(54)53-45-21-9-7-19-43(45)44-20-8-10-22-46(44)55(53)63;1-2/h1-34H;1-2H3.

What are the key properties of 21-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-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;ethane?

21-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-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;ethane has a molecular weight of 861.09 g/mol, XLogP of 17.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-19-naphtho[2,1-b][1]benzothiol-8-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;ethane is sourced from PubChem (CID 142571144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).