5-[5-[bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine

C91H61N3O3S3 — CID 153299484

IUPAC5-[5-[bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine
SMILESCC#CCOc1ccc2cc(C3(c4ccc(C(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)s4)c4ccccc4-c4ncccc43)ccc2c1
InChIInChI=1S/C91H61N3O3S3/c1-4-7-49-95-67-37-31-58-52-64(34-28-61(58)55-67)89(73-22-13-10-19-70(73)86-76(89)25-16-46-92-86)82-43-40-79(98-82)85(80-41-44-83(99-80)90(74-23-14-11-20-71(74)87-77(90)26-17-47-93-87)65-35-29-62-56-68(96-50-8-5-2)38-32-59(62)53-65)81-42-45-84(100-81)91(75-24-15-12-21-72(75)88-78(91)27-18-48-94-88)66-36-30-63-57-69(97-51-9-6-3)39-33-60(63)54-66/h10-48,52-57,85H,49-51H2,1-3H3
InChIKeyLGPZIUCIXDIFJQ-UHFFFAOYSA-N
MW1340.71 g/mol
LogP20.99
Rot. Bonds15

About 5-[5-[bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine

5-[5-[bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine (PubChem CID 153299484) has the molecular formula C91H61N3O3S3 and a molecular weight of 1340.71 g/mol. Its IUPAC name is 5-[5-[bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine.

Molecular Properties

Compound Name5-[5-[bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine
PubChem CID153299484
Molecular FormulaC91H61N3O3S3
Molecular Weight1340.71 g/mol
Exact Mass1339.39
IUPAC Name5-[5-[bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine
SMILESCC#CCOc1ccc2cc(C3(c4ccc(C(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)s4)c4ccccc4-c4ncccc43)ccc2c1
InChIInChI=1S/C91H61N3O3S3/c1-4-7-49-95-67-37-31-58-52-64(34-28-61(58)55-67)89(73-22-13-10-19-70(73)86-76(89)25-16-46-92-86)82-43-40-79(98-82)85(80-41-44-83(99-80)90(74-23-14-11-20-71(74)87-77(90)26-17-47-93-87)65-35-29-62-56-68(96-50-8-5-2)38-32-59(62)53-65)81-42-45-84(100-81)91(75-24-15-12-21-72(75)88-78(91)27-18-48-94-88)66-36-30-63-57-69(97-51-9-6-3)39-33-60(63)54-66/h10-48,52-57,85H,49-51H2,1-3H3
InChIKeyLGPZIUCIXDIFJQ-UHFFFAOYSA-N
XLogP20.99
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001340.71
LogP ≤ 520.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[5-[bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine?
The IUPAC name of 5-[5-[bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine (CID 153299484) is 5-[5-[bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine.
What is the SMILES notation for 5-[5-[bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine?
The canonical SMILES for 5-[5-[bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine is CC#CCOc1ccc2cc(C3(c4ccc(C(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)s4)c4ccccc4-c4ncccc43)ccc2c1.
What is the InChIKey of 5-[5-[bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine?
The InChIKey is LGPZIUCIXDIFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H61N3O3S3/c1-4-7-49-95-67-37-31-58-52-64(34-28-61(58)55-67)89(73-22-13-10-19-70(73)86-76(89)25-16-46-92-86)82-43-40-79(98-82)85(80-41-44-83(99-80)90(74-23-14-11-20-71(74)87-77(90)26-17-47-93-87)65-35-29-62-56-68(96-50-8-5-2)38-32-59(62)53-65)81-42-45-84(100-81)91(75-24-15-12-21-72(75)88-78(91)27-18-48-94-88)66-36-30-63-57-69(97-51-9-6-3)39-33-60(63)54-66/h10-48,52-57,85H,49-51H2,1-3H3.
What are the key properties of 5-[5-[bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine?
5-[5-[bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine has a molecular weight of 1340.71 g/mol, XLogP of 20.99, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]methyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine is sourced from PubChem (CID 153299484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).