4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]-N,N-bis[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenyl]aniline

C99H69NO9S3 — CID 153299495

About 4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]-N,N-bis[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenyl]aniline

4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]-N,N-bis[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenyl]aniline (PubChem CID 153299495) has the molecular formula C99H69NO9S3 and a molecular weight of 1512.84 g/mol. Its IUPAC name is 4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]-N,N-bis[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenyl]aniline.

Molecular Properties

• Compound Name: 4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]-N,N-bis[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenyl]aniline
• PubChem CID: 153299495
• Molecular Formula: C99H69NO9S3
• Molecular Weight: 1512.84 g/mol
• Exact Mass: 1511.41
• IUPAC Name: 4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]-N,N-bis[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenyl]aniline
• SMILES: CC#CCOc1ccc2cc(C3(c4ccc(N(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7S(=O)(=O)c7ccccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7S(=O)(=O)c7ccccc76)cc5)cc4)c4ccccc4S(=O)(=O)c4ccccc43)ccc2c1
• InChI: InChI=1S/C99H69NO9S3/c1-4-7-58-107-82-55-37-67-61-76(40-34-70(67)64-82)97(85-22-10-16-28-91(85)110(101,102)92-29-17-11-23-86(92)97)73-43-49-79(50-44-73)100(80-51-45-74(46-52-80)98(77-41-35-71-65-83(108-59-8-5-2)56-38-68(71)62-77)87-24-12-18-30-93(87)111(103,104)94-31-19-13-25-88(94)98)81-53-47-75(48-54-81)99(78-42-36-72-66-84(109-60-9-6-3)57-39-69(72)63-78)89-26-14-20-32-95(89)112(105,106)96-33-21-15-27-90(96)99/h10-57,61-66H,58-60H2,1-3H3
• InChIKey: PAEZEOVVMQPYSF-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 133.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1512.84
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]-N,N-bis[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenyl]aniline?

The IUPAC name of 4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]-N,N-bis[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenyl]aniline (CID 153299495) is 4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]-N,N-bis[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenyl]aniline.

What is the SMILES notation for 4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]-N,N-bis[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenyl]aniline?

The canonical SMILES for 4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]-N,N-bis[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenyl]aniline is CC#CCOc1ccc2cc(C3(c4ccc(N(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7S(=O)(=O)c7ccccc76)cc5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7S(=O)(=O)c7ccccc76)cc5)cc4)c4ccccc4S(=O)(=O)c4ccccc43)ccc2c1.

What is the InChIKey of 4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]-N,N-bis[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenyl]aniline?

The InChIKey is PAEZEOVVMQPYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H69NO9S3/c1-4-7-58-107-82-55-37-67-61-76(40-34-70(67)64-82)97(85-22-10-16-28-91(85)110(101,102)92-29-17-11-23-86(92)97)73-43-49-79(50-44-73)100(80-51-45-74(46-52-80)98(77-41-35-71-65-83(108-59-8-5-2)56-38-68(71)62-77)87-24-12-18-30-93(87)111(103,104)94-31-19-13-25-88(94)98)81-53-47-75(48-54-81)99(78-42-36-72-66-84(109-60-9-6-3)57-39-69(72)63-78)89-26-14-20-32-95(89)112(105,106)96-33-21-15-27-90(96)99/h10-57,61-66H,58-60H2,1-3H3.

What are the key properties of 4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]-N,N-bis[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenyl]aniline?

4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]-N,N-bis[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenyl]aniline has a molecular weight of 1512.84 g/mol, XLogP of 20.41, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]-N,N-bis[4-[9-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothioxanthen-9-yl]phenyl]aniline is sourced from PubChem (CID 153299495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).