5-[(1Z)-buta-1,3-dienyl]-6-methyl-8-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran

C57H36O — CID 144703615

IUPAC5-[(1Z)-buta-1,3-dienyl]-6-methyl-8-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
SMILESC=C/C=C\c1c(C)c2c3cc(-c4c5ccccc5c(-c5cc6c7ccccc7c7ccccc7c6c6ccccc56)c5ccccc45)ccc3oc2c2ccccc12
InChIInChI=1S/C57H36O/c1-3-4-17-36-34(2)53-51-32-35(30-31-52(51)58-57(53)48-29-16-9-18-37(36)48)54-44-25-12-14-27-46(44)56(47-28-15-13-26-45(47)54)50-33-49-40-21-6-5-19-38(40)39-20-7-10-23-42(39)55(49)43-24-11-8-22-41(43)50/h3-33H,1H2,2H3/b17-4-
InChIKeyVWLHPVMXSBDFLL-INGKJJEOSA-N
MW736.91 g/mol
LogP16.50
Rot. Bonds4

About 5-[(1Z)-buta-1,3-dienyl]-6-methyl-8-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran

5-[(1Z)-buta-1,3-dienyl]-6-methyl-8-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 144703615) has the molecular formula C57H36O and a molecular weight of 736.91 g/mol. Its IUPAC name is 5-[(1Z)-buta-1,3-dienyl]-6-methyl-8-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

Compound Name5-[(1Z)-buta-1,3-dienyl]-6-methyl-8-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
PubChem CID144703615
Molecular FormulaC57H36O
Molecular Weight736.91 g/mol
Exact Mass736.28
IUPAC Name5-[(1Z)-buta-1,3-dienyl]-6-methyl-8-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
SMILESC=C/C=C\c1c(C)c2c3cc(-c4c5ccccc5c(-c5cc6c7ccccc7c7ccccc7c6c6ccccc56)c5ccccc45)ccc3oc2c2ccccc12
InChIInChI=1S/C57H36O/c1-3-4-17-36-34(2)53-51-32-35(30-31-52(51)58-57(53)48-29-16-9-18-37(36)48)54-44-25-12-14-27-46(44)56(47-28-15-13-26-45(47)54)50-33-49-40-21-6-5-19-38(40)39-20-7-10-23-42(39)55(49)43-24-11-8-22-41(43)50/h3-33H,1H2,2H3/b17-4-
InChIKeyVWLHPVMXSBDFLL-INGKJJEOSA-N
XLogP16.50
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.91
LogP ≤ 516.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[(1Z)-buta-1,3-dienyl]-6-methyl-8-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran with MolForge

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Related Compounds

17-[10-(3-phenylphenyl)anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433560
6-[10-[3-[(1Z)-buta-1,3-dienyl]phenyl]anthracen-9-yl]-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 130212352
2-[3-[(1Z)-buta-1,3-dienyl]-2-methyl-4-phenylnaphthalen-1-yl]naphtho[2,3-b][1]benzofuran
CID 167304376
20-(10-phenylanthracen-9-yl)-9,24-dioxahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
CID 163723862
18-(10-dibenzofuran-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 90433540
6-[(1Z)-buta-1,3-dienyl]-7-methyl-1-(10-phenylanthracen-9-yl)dibenzofuran
CID 166843978
17-phenyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 146440204
18-[10-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-yl)anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 118402724
17-[7-(10-phenylanthracen-9-yl)dibenzothiophen-3-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 122426435
2-[4-[9-[(1Z)-buta-1,3-dienyl]-10-methylphenanthren-2-yl]phenyl]-4-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-6-phenylpyrimidine
CID 146254749
5-(10-bromoanthracen-9-yl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 170205248
17-(10-dibenzofuran-4-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-[10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;17-(10-triphenylen-2-ylanthracen-9-yl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 159474984

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-6-methyl-8-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The IUPAC name of 5-[(1Z)-buta-1,3-dienyl]-6-methyl-8-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 144703615) is 5-[(1Z)-buta-1,3-dienyl]-6-methyl-8-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.
What is the SMILES notation for 5-[(1Z)-buta-1,3-dienyl]-6-methyl-8-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The canonical SMILES for 5-[(1Z)-buta-1,3-dienyl]-6-methyl-8-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is C=C/C=C\c1c(C)c2c3cc(-c4c5ccccc5c(-c5cc6c7ccccc7c7ccccc7c6c6ccccc56)c5ccccc45)ccc3oc2c2ccccc12.
What is the InChIKey of 5-[(1Z)-buta-1,3-dienyl]-6-methyl-8-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
The InChIKey is VWLHPVMXSBDFLL-INGKJJEOSA-N. The full InChI is InChI=1S/C57H36O/c1-3-4-17-36-34(2)53-51-32-35(30-31-52(51)58-57(53)48-29-16-9-18-37(36)48)54-44-25-12-14-27-46(44)56(47-28-15-13-26-45(47)54)50-33-49-40-21-6-5-19-38(40)39-20-7-10-23-42(39)55(49)43-24-11-8-22-41(43)50/h3-33H,1H2,2H3/b17-4-.
What are the key properties of 5-[(1Z)-buta-1,3-dienyl]-6-methyl-8-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?
5-[(1Z)-buta-1,3-dienyl]-6-methyl-8-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 736.91 g/mol, XLogP of 16.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-buta-1,3-dienyl]-6-methyl-8-[10-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 144703615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).