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

C55H36O — CID 121421502

IUPAC2-[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
SMILESCC1(C)c2c(-c3cccc(-c4c5ccccc5c(-c5ccc6oc7ccccc7c6c5)c5ccccc45)c3)cccc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C55H36O/c1-55(2)53-36(26-14-27-46(53)52-40-20-5-3-17-37(40)38-18-4-10-25-45(38)54(52)55)33-15-13-16-34(31-33)50-41-21-6-8-23-43(41)51(44-24-9-7-22-42(44)50)35-29-30-49-47(32-35)39-19-11-12-28-48(39)56-49/h3-32H,1-2H3
InChIKeyLBZKPIYWARHBGQ-UHFFFAOYSA-N
MW712.89 g/mol
LogP15.51
Rot. Bonds3

About 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

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 (PubChem CID 121421502) has the molecular formula C55H36O and a molecular weight of 712.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID121421502
Molecular FormulaC55H36O
Molecular Weight712.89 g/mol
Exact Mass712.28
IUPAC Name2-[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
SMILESCC1(C)c2c(-c3cccc(-c4c5ccccc5c(-c5ccc6oc7ccccc7c6c5)c5ccccc45)c3)cccc2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C55H36O/c1-55(2)53-36(26-14-27-46(53)52-40-20-5-3-17-37(40)38-18-4-10-25-45(38)54(52)55)33-15-13-16-34(31-33)50-41-21-6-8-23-43(41)51(44-24-9-7-22-42(44)50)35-29-30-49-47(32-35)39-19-11-12-28-48(39)56-49/h3-32H,1-2H3
InChIKeyLBZKPIYWARHBGQ-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-[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 with MolForge

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Related Compounds

4-[3-[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]phenyl]dibenzofuran;21,21-dimethyl-19-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 159970553
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
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-[10-(11,11-dimethylbenzo[a]fluoren-10-yl)anthracen-9-yl]dibenzofuran
CID 121421339
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-[10-[3-(7,7-dimethylbenzo[g]fluoren-8-yl)phenyl]anthracen-9-yl]dibenzofuran;8-[3-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-7,7-dimethylbenzo[c]fluorene
CID 158955634
2-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran
CID 164758476
2-[4-[4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]phenyl]dibenzofuran
CID 59866524
2-[6-dibenzofuran-2-yl-9,10-bis(3-naphthalen-1-ylphenyl)anthracen-2-yl]dibenzofuran
CID 143914037
2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 121421272
2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 121421149
2-[10-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 144583239

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2c(-c3cccc(-c4c5ccccc5c(-c5ccc6oc7ccccc7c6c5)c5ccccc45)c3)cccc2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 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?
The InChIKey is LBZKPIYWARHBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36O/c1-55(2)53-36(26-14-27-46(53)52-40-20-5-3-17-37(40)38-18-4-10-25-45(38)54(52)55)33-15-13-16-34(31-33)50-41-21-6-8-23-43(41)51(44-24-9-7-22-42(44)50)35-29-30-49-47(32-35)39-19-11-12-28-48(39)56-49/h3-32H,1-2H3.
What are the key properties of 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?
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 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-[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 is sourced from PubChem (CID 121421502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).