2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-9-oxo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]sulfanylphenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one

C70H50O4S — CID 153299415

About 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-9-oxo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]sulfanylphenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one

2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-9-oxo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]sulfanylphenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one (PubChem CID 153299415) has the molecular formula C70H50O4S and a molecular weight of 987.23 g/mol. Its IUPAC name is 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-9-oxo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]sulfanylphenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one.

Molecular Properties

• Compound Name: 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-9-oxo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]sulfanylphenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
• PubChem CID: 153299415
• Molecular Formula: C70H50O4S
• Molecular Weight: 987.23 g/mol
• Exact Mass: 986.34
• IUPAC Name: 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-9-oxo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]sulfanylphenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one
• SMILES: CC#CCOc1ccc2cc(C3(c4ccc(Sc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7CC(=O)c7ccccc76)cc5)cc4)c4ccccc4CC(=O)c4ccccc43)ccc2c1
• InChI: InChI=1S/C70H50O4S/c1-3-5-39-73-57-33-25-47-41-55(27-23-49(47)43-57)69(63-19-11-7-15-51(63)45-67(71)61-17-9-13-21-65(61)69)53-29-35-59(36-30-53)75-60-37-31-54(32-38-60)70(56-28-24-50-44-58(74-40-6-4-2)34-26-48(50)42-56)64-20-12-8-16-52(64)46-68(72)62-18-10-14-22-66(62)70/h7-38,41-44H,39-40,45-46H2,1-2H3
• InChIKey: FGUYTOFYFDGZQM-UHFFFAOYSA-N
• XLogP: 15.19
• TPSA: 52.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.23
LogP ≤ 5	15.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-9-oxo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]sulfanylphenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one?

The IUPAC name of 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-9-oxo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]sulfanylphenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one (CID 153299415) is 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-9-oxo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]sulfanylphenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one.

What is the SMILES notation for 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-9-oxo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]sulfanylphenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one?

The canonical SMILES for 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-9-oxo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]sulfanylphenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one is CC#CCOc1ccc2cc(C3(c4ccc(Sc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7CC(=O)c7ccccc76)cc5)cc4)c4ccccc4CC(=O)c4ccccc43)ccc2c1.

What is the InChIKey of 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-9-oxo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]sulfanylphenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one?

The InChIKey is FGUYTOFYFDGZQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H50O4S/c1-3-5-39-73-57-33-25-47-41-55(27-23-49(47)43-57)69(63-19-11-7-15-51(63)45-67(71)61-17-9-13-21-65(61)69)53-29-35-59(36-30-53)75-60-37-31-54(32-38-60)70(56-28-24-50-44-58(74-40-6-4-2)34-26-48(50)42-56)64-20-12-8-16-52(64)46-68(72)62-18-10-14-22-66(62)70/h7-38,41-44H,39-40,45-46H2,1-2H3.

What are the key properties of 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-9-oxo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]sulfanylphenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one?

2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-9-oxo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]sulfanylphenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one has a molecular weight of 987.23 g/mol, XLogP of 15.19, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-but-2-ynoxynaphthalen-2-yl)-2-[4-[4-[2-(6-but-2-ynoxynaphthalen-2-yl)-9-oxo-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl]phenyl]sulfanylphenyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-9-one is sourced from PubChem (CID 153299415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).