6-[4-[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]phenyl]-2,3-diphenyl-1-benzofuran

C62H38O — CID 59582999

IUPAC6-[4-[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]phenyl]-2,3-diphenyl-1-benzofuran
SMILESc1ccc(-c2oc3cc(-c4ccc(-c5c6ccccc6c(-c6cc7c8ccccc8c8ccccc8c7c7ccccc67)c6ccccc56)cc4)ccc3c2-c2ccccc2)cc1
InChIInChI=1S/C62H38O/c1-3-17-40(18-4-1)59-54-36-35-43(37-57(54)63-62(59)42-19-5-2-6-20-42)39-31-33-41(34-32-39)58-50-27-13-15-29-52(50)61(53-30-16-14-28-51(53)58)56-38-55-46-23-8-7-21-44(46)45-22-9-11-25-48(45)60(55)49-26-12-10-24-47(49)56/h1-38H
InChIKeyKDVHYCYLJPAWFO-UHFFFAOYSA-N
MW798.98 g/mol
LogP17.69
Rot. Bonds5

About 6-[4-[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]phenyl]-2,3-diphenyl-1-benzofuran

6-[4-[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]phenyl]-2,3-diphenyl-1-benzofuran (PubChem CID 59582999) has the molecular formula C62H38O and a molecular weight of 798.98 g/mol. Its IUPAC name is 6-[4-[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]phenyl]-2,3-diphenyl-1-benzofuran.

Molecular Properties

Compound Name6-[4-[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]phenyl]-2,3-diphenyl-1-benzofuran
PubChem CID59582999
Molecular FormulaC62H38O
Molecular Weight798.98 g/mol
Exact Mass798.29
IUPAC Name6-[4-[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]phenyl]-2,3-diphenyl-1-benzofuran
SMILESc1ccc(-c2oc3cc(-c4ccc(-c5c6ccccc6c(-c6cc7c8ccccc8c8ccccc8c7c7ccccc67)c6ccccc56)cc4)ccc3c2-c2ccccc2)cc1
InChIInChI=1S/C62H38O/c1-3-17-40(18-4-1)59-54-36-35-43(37-57(54)63-62(59)42-19-5-2-6-20-42)39-31-33-41(34-32-39)58-50-27-13-15-29-52(50)61(53-30-16-14-28-51(53)58)56-38-55-46-23-8-7-21-44(46)45-22-9-11-25-48(45)60(55)49-26-12-10-24-47(49)56/h1-38H
InChIKeyKDVHYCYLJPAWFO-UHFFFAOYSA-N
XLogP17.69
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.98
LogP ≤ 517.69
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'}

Analyze 6-[4-[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]phenyl]-2,3-diphenyl-1-benzofuran with MolForge

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Related Compounds

N-[4-(2,3-diphenyl-1-benzofuran-6-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 118459345
21-[10-(3-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 59582971
1-(10-phenylanthracen-9-yl)-7-(3-phenylphenyl)dibenzofuran
CID 134471934
3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 146350651
6-(10-phenanthren-9-ylanthracen-9-yl)-1,2-diphenyl-[1]benzofuro[5,6-b][1]benzofuran
CID 176743914
5-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-2,3-diphenyl-1-benzofuran;5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-2,3-diphenyl-1-benzofuran;6-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-2,3-diphenyl-1-benzofuran;6-[3-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-2,3-diphenyl-1-benzofuran
CID 158612945
21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 162703175
2-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-3-phenyl-1-benzofuran
CID 121336223
2,7-diphenyl-1-[10-(2-phenyltriphenylen-1-yl)anthracen-9-yl]dibenzofuran
CID 171447388
3-dibenzofuran-3-yl-1-(10-phenylanthracen-9-yl)dibenzofuran
CID 170249915
8-(10-dibenzofuran-3-ylanthracen-9-yl)-2,3-diphenyl-[1]benzofuro[6,5-b][1]benzofuran
CID 176745348
21-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 156656861

Frequently Asked Questions

What is the IUPAC name of 6-[4-[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]phenyl]-2,3-diphenyl-1-benzofuran?
The IUPAC name of 6-[4-[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]phenyl]-2,3-diphenyl-1-benzofuran (CID 59582999) is 6-[4-[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]phenyl]-2,3-diphenyl-1-benzofuran.
What is the SMILES notation for 6-[4-[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]phenyl]-2,3-diphenyl-1-benzofuran?
The canonical SMILES for 6-[4-[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]phenyl]-2,3-diphenyl-1-benzofuran is c1ccc(-c2oc3cc(-c4ccc(-c5c6ccccc6c(-c6cc7c8ccccc8c8ccccc8c7c7ccccc67)c6ccccc56)cc4)ccc3c2-c2ccccc2)cc1.
What is the InChIKey of 6-[4-[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]phenyl]-2,3-diphenyl-1-benzofuran?
The InChIKey is KDVHYCYLJPAWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38O/c1-3-17-40(18-4-1)59-54-36-35-43(37-57(54)63-62(59)42-19-5-2-6-20-42)39-31-33-41(34-32-39)58-50-27-13-15-29-52(50)61(53-30-16-14-28-51(53)58)56-38-55-46-23-8-7-21-44(46)45-22-9-11-25-48(45)60(55)49-26-12-10-24-47(49)56/h1-38H.
What are the key properties of 6-[4-[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]phenyl]-2,3-diphenyl-1-benzofuran?
6-[4-[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]phenyl]-2,3-diphenyl-1-benzofuran has a molecular weight of 798.98 g/mol, XLogP of 17.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[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]phenyl]-2,3-diphenyl-1-benzofuran is sourced from PubChem (CID 59582999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).