2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran

C55H36O — CID 121421422

IUPAC2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran
SMILESCC1(C)c2ccc(-c3c4ccccc4c(-c4ccccc4-c4ccc5oc6ccccc6c5c4)c4ccccc34)cc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C55H36O/c1-55(2)48-29-27-34(32-47(48)53-40-20-7-4-16-36(40)37-17-5-12-25-45(37)54(53)55)51-41-21-8-10-23-43(41)52(44-24-11-9-22-42(44)51)39-19-6-3-15-35(39)33-28-30-50-46(31-33)38-18-13-14-26-49(38)56-50/h3-32H,1-2H3
InChIKeyJEMYKRGPVANGPV-UHFFFAOYSA-N
MW712.89 g/mol
LogP15.51
Rot. Bonds3

About 2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran

2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 121421422) has the molecular formula C55H36O and a molecular weight of 712.89 g/mol. Its IUPAC name is 2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

Compound Name2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran
PubChem CID121421422
Molecular FormulaC55H36O
Molecular Weight712.89 g/mol
Exact Mass712.28
IUPAC Name2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran
SMILESCC1(C)c2ccc(-c3c4ccccc4c(-c4ccccc4-c4ccc5oc6ccccc6c5c4)c4ccccc34)cc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C55H36O/c1-55(2)48-29-27-34(32-47(48)53-40-20-7-4-16-36(40)37-17-5-12-25-45(37)54(53)55)51-41-21-8-10-23-43(41)52(44-24-11-9-22-42(44)51)39-19-6-3-15-35(39)33-28-30-50-46(31-33)38-18-13-14-26-49(38)56-50/h3-32H,1-2H3
InChIKeyJEMYKRGPVANGPV-UHFFFAOYSA-N
XLogP15.51
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.89
LogP ≤ 515.51
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 2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran with MolForge

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Related Compounds

2-[4-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 121421435
2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 121421149
2-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran
CID 164758476
2-[10-[3-(21,21-dimethyl-19-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 121421502
4-[2-[10-[4-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 121421429
2-[3-[10-[4-(21,21-dimethyl-16-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 121421517
2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 121421272
17-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-21,21-dimethylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene;10-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 158872107
2-[2-[10-(7,7-dimethylbenzo[g]fluoren-8-yl)anthracen-9-yl]phenyl]dibenzofuran;2-[4-[10-(7,7-dimethylbenzo[g]fluoren-8-yl)anthracen-9-yl]phenyl]dibenzofuran;7,7-dimethyl-8-(10-phenanthren-2-ylanthracen-9-yl)benzo[c]fluorene
CID 158635217
21,21-dimethyl-17-[10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 140724573
2-[2-[10-(4-dibenzofuran-2-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 58536204
2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]dibenzofuran
CID 59195828

Frequently Asked Questions

What is the IUPAC name of 2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran?
The IUPAC name of 2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran (CID 121421422) is 2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran.
What is the SMILES notation for 2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran?
The canonical SMILES for 2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran is CC1(C)c2ccc(-c3c4ccccc4c(-c4ccccc4-c4ccc5oc6ccccc6c5c4)c4ccccc34)cc2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran?
The InChIKey is JEMYKRGPVANGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36O/c1-55(2)48-29-27-34(32-47(48)53-40-20-7-4-16-36(40)37-17-5-12-25-45(37)54(53)55)51-41-21-8-10-23-43(41)52(44-24-11-9-22-42(44)51)39-19-6-3-15-35(39)33-28-30-50-46(31-33)38-18-13-14-26-49(38)56-50/h3-32H,1-2H3.
What are the key properties of 2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran?
2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 712.89 g/mol, XLogP of 15.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[10-(21,21-dimethyl-17-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 121421422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).