12-[3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C59H34N4S — CID 155034955

About 12-[3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

12-[3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 155034955) has the molecular formula C59H34N4S and a molecular weight of 831.02 g/mol. Its IUPAC name is 12-[3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• PubChem CID: 155034955
• Molecular Formula: C59H34N4S
• Molecular Weight: 831.02 g/mol
• Exact Mass: 830.25
• IUPAC Name: 12-[3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3ccc4c(sc5cc6ccccc6cc54)c3-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)n2)cc1
• InChI: InChI=1S/C59H34N4S/c1-2-14-37(15-3-1)57-60-58(43-25-26-45-42(30-43)23-22-35-12-8-10-20-44(35)45)62-59(61-57)49-29-28-48-51-32-39-17-5-7-19-41(39)34-53(51)64-56(48)55(49)63-52-33-40-18-6-4-16-38(40)31-50(52)47-27-24-36-13-9-11-21-46(36)54(47)63/h1-34H
• InChIKey: IMDGWQNCLYYGNF-UHFFFAOYSA-N
• XLogP: 16.10
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.02
LogP ≤ 5	16.10
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 12-[3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The IUPAC name of 12-[3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 155034955) is 12-[3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

What is the SMILES notation for 12-[3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The canonical SMILES for 12-[3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccc4c(ccc5ccccc54)c3)nc(-c3ccc4c(sc5cc6ccccc6cc54)c3-n3c4cc5ccccc5cc4c4ccc5ccccc5c43)n2)cc1.

What is the InChIKey of 12-[3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

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

What are the key properties of 12-[3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

12-[3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 831.02 g/mol, XLogP of 16.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzothiol-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 155034955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).