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]methyl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C63H44N4O2 — CID 153299475

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]methyl]phenyl]-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]methyl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 153299475) has the molecular formula C63H44N4O2 and a molecular weight of 889.07 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]methyl]phenyl]-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]methyl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 153299475
• Molecular Formula: C63H44N4O2
• Molecular Weight: 889.07 g/mol
• Exact Mass: 888.35
• 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]methyl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: CC#CCOc1ccc2cc(C3(c4ccc(Cc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7cccnc7-c7ncccc76)cc5)cc4)c4cccnc4-c4ncccc43)ccc2c1
• InChI: InChI=1S/C63H44N4O2/c1-3-5-35-68-52-29-21-44-38-50(27-19-46(44)40-52)62(54-11-7-31-64-58(54)59-55(62)12-8-32-65-59)48-23-15-42(16-24-48)37-43-17-25-49(26-18-43)63(56-13-9-33-66-60(56)61-57(63)14-10-34-67-61)51-28-20-47-41-53(69-36-6-4-2)30-22-45(47)39-51/h7-34,38-41H,35-37H2,1-2H3
• InChIKey: YXPWORQPDQSAJL-UHFFFAOYSA-N
• XLogP: 12.69
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.07
LogP ≤ 5	12.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]methyl]phenyl]-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]methyl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 153299475) 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]methyl]phenyl]-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]methyl]phenyl]-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]methyl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CC#CCOc1ccc2cc(C3(c4ccc(Cc5ccc(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]methyl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is YXPWORQPDQSAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H44N4O2/c1-3-5-35-68-52-29-21-44-38-50(27-19-46(44)40-52)62(54-11-7-31-64-58(54)59-55(62)12-8-32-65-59)48-23-15-42(16-24-48)37-43-17-25-49(26-18-43)63(56-13-9-33-66-60(56)61-57(63)14-10-34-67-61)51-28-20-47-41-53(69-36-6-4-2)30-22-45(47)39-51/h7-34,38-41H,35-37H2,1-2H3.

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]methyl]phenyl]-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]methyl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 889.07 g/mol, XLogP of 12.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 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]methyl]phenyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 153299475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).