12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene

C61H36N2S — CID 156515368

About 12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene

12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene (PubChem CID 156515368) has the molecular formula C61H36N2S and a molecular weight of 829.04 g/mol. Its IUPAC name is 12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
• PubChem CID: 156515368
• Molecular Formula: C61H36N2S
• Molecular Weight: 829.04 g/mol
• Exact Mass: 828.26
• IUPAC Name: 12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
• SMILES: c1ccc2c(c1)ccc1c2nc2c3sc4ccccc4c3cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5)c5ccccc45)cc3)n12
• InChI: InChI=1S/C61H36N2S/c1-2-12-45-38(11-1)30-34-56-59(45)62-61-60-55(53-19-9-10-20-58(53)64-60)36-57(63(56)61)41-27-25-40(26-28-41)44-33-32-43(46-13-3-4-14-47(44)46)39-23-21-37(22-24-39)42-29-31-52-50-17-6-5-15-48(50)49-16-7-8-18-51(49)54(52)35-42/h1-36H
• InChIKey: ARPPBXKSMSNWBZ-UHFFFAOYSA-N
• XLogP: 17.29
• TPSA: 17.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.04
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?

The IUPAC name of 12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene (CID 156515368) is 12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene.

What is the SMILES notation for 12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?

The canonical SMILES for 12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene is c1ccc2c(c1)ccc1c2nc2c3sc4ccccc4c3cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c8ccccc8c8ccccc8c7c6)cc5)c5ccccc45)cc3)n12.

What is the InChIKey of 12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?

The InChIKey is ARPPBXKSMSNWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H36N2S/c1-2-12-45-38(11-1)30-34-56-59(45)62-61-60-55(53-19-9-10-20-58(53)64-60)36-57(63(56)61)41-27-25-40(26-28-41)44-33-32-43(46-13-3-4-14-47(44)46)39-23-21-37(22-24-39)42-29-31-52-50-17-6-5-15-48(50)49-16-7-8-18-51(49)54(52)35-42/h1-36H.

What are the key properties of 12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene?

12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene has a molecular weight of 829.04 g/mol, XLogP of 17.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4-(4-triphenylen-2-ylphenyl)naphthalen-1-yl]phenyl]-3-thia-13,24-diazahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(24),2(10),4,6,8,11,14(23),15,17,19,21-undecaene is sourced from PubChem (CID 156515368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).