8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]sulfanylphenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C62H42N4O2S — CID 153299379

About 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]sulfanylphenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]sulfanylphenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 153299379) has the molecular formula C62H42N4O2S and a molecular weight of 907.11 g/mol. Its IUPAC name is 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]sulfanylphenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]sulfanylphenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 153299379
• Molecular Formula: C62H42N4O2S
• Molecular Weight: 907.11 g/mol
• Exact Mass: 906.30
• IUPAC Name: 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]sulfanylphenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: CC#CCOc1ccc2cc(C3(c4ccc(Sc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)cc4)c4cccnc4-c4ncccc43)ccc2c1
• InChI: InChI=1S/C62H42N4O2S/c1-3-5-35-67-49-25-17-41-37-47(19-15-43(41)39-49)61(53-11-7-31-63-57(53)58-54(61)12-8-32-64-58)45-21-27-51(28-22-45)69-52-29-23-46(24-30-52)62(55-13-9-33-65-59(55)60-56(62)14-10-34-66-60)48-20-16-44-40-50(68-36-6-4-2)26-18-42(44)38-48/h7-34,37-40H,35-36H2,1-2H3
• InChIKey: PSUQRJBOADIFBZ-UHFFFAOYSA-N
• XLogP: 13.25
• TPSA: 70.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.11
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]sulfanylphenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]sulfanylphenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 153299379) is 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]sulfanylphenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]sulfanylphenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]sulfanylphenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CC#CCOc1ccc2cc(C3(c4ccc(Sc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)cc4)c4cccnc4-c4ncccc43)ccc2c1.

What is the InChIKey of 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]sulfanylphenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is PSUQRJBOADIFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N4O2S/c1-3-5-35-67-49-25-17-41-37-47(19-15-43(41)39-49)61(53-11-7-31-63-57(53)58-54(61)12-8-32-64-58)45-21-27-51(28-22-45)69-52-29-23-46(24-30-52)62(55-13-9-33-65-59(55)60-56(62)14-10-34-66-60)48-20-16-44-40-50(68-36-6-4-2)26-18-42(44)38-48/h7-34,37-40H,35-36H2,1-2H3.

What are the key properties of 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]sulfanylphenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]sulfanylphenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 907.11 g/mol, XLogP of 13.25, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(6-but-2-ynoxynaphthalen-2-yl)-8-[4-[4-[8-(6-but-2-ynoxynaphthalen-2-yl)-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]phenyl]sulfanylphenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 153299379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).