4-[10-[3-(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]dibenzofuran;4-[3-[10-[3-(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

C116H76O2 — CID 161381267

IUPAC4-[10-[3-(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]dibenzofuran;4-[3-[10-[3-(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
SMILESCC1(C)c2cccc(-c3cccc(-c4c5ccccc5c(-c5cccc(-c6cccc7c6oc6ccccc67)c5)c5ccccc45)c3)c2-c2c1c1ccccc1c1ccccc21.CC1(C)c2cccc(-c3cccc(-c4c5ccccc5c(-c5cccc6c5oc5ccccc56)c5ccccc45)c3)c2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C61H40O.C55H36O/c1-61(2)53-33-16-30-41(57(53)58-46-24-5-3-21-43(46)44-22-4-10-29-51(44)59(58)61)37-17-13-19-39(35-37)55-47-25-6-8-27-49(47)56(50-28-9-7-26-48(50)55)40-20-14-18-38(36-40)42-31-15-32-52-45-23-11-12-34-54(45)62-60(42)52;1-55(2)47-30-15-27-35(51(47)52-39-21-5-3-18-36(39)37-19-4-10-26-44(37)53(52)55)33-16-13-17-34(32-33)49-40-22-6-8-24-42(40)50(43-25-9-7-23-41(43)49)46-29-14-28-45-38-20-11-12-31-48(38)56-54(45)46/h3-36H,1-2H3;3-32H,1-2H3
InChIKeyVRTGKMOZONTUCX-UHFFFAOYSA-N
MW1501.88 g/mol
LogP32.68
Rot. Bonds7

About 4-[10-[3-(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]dibenzofuran;4-[3-[10-[3-(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

4-[10-[3-(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]dibenzofuran;4-[3-[10-[3-(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 (PubChem CID 161381267) has the molecular formula C116H76O2 and a molecular weight of 1501.88 g/mol. Its IUPAC name is 4-[10-[3-(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]dibenzofuran;4-[3-[10-[3-(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.

Molecular Properties

Compound Name4-[10-[3-(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]dibenzofuran;4-[3-[10-[3-(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
PubChem CID161381267
Molecular FormulaC116H76O2
Molecular Weight1501.88 g/mol
Exact Mass1500.58
IUPAC Name4-[10-[3-(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]dibenzofuran;4-[3-[10-[3-(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
SMILESCC1(C)c2cccc(-c3cccc(-c4c5ccccc5c(-c5cccc(-c6cccc7c6oc6ccccc67)c5)c5ccccc45)c3)c2-c2c1c1ccccc1c1ccccc21.CC1(C)c2cccc(-c3cccc(-c4c5ccccc5c(-c5cccc6c5oc5ccccc56)c5ccccc45)c3)c2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C61H40O.C55H36O/c1-61(2)53-33-16-30-41(57(53)58-46-24-5-3-21-43(46)44-22-4-10-29-51(44)59(58)61)37-17-13-19-39(35-37)55-47-25-6-8-27-49(47)56(50-28-9-7-26-48(50)55)40-20-14-18-38(36-40)42-31-15-32-52-45-23-11-12-34-54(45)62-60(42)52;1-55(2)47-30-15-27-35(51(47)52-39-21-5-3-18-36(39)37-19-4-10-26-44(37)53(52)55)33-16-13-17-34(32-33)49-40-22-6-8-24-42(40)50(43-25-9-7-23-41(43)49)46-29-14-28-45-38-20-11-12-31-48(38)56-54(45)46/h3-36H,1-2H3;3-32H,1-2H3
InChIKeyVRTGKMOZONTUCX-UHFFFAOYSA-N
XLogP32.68
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms118
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001501.88
LogP ≤ 532.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[10-[3-(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]dibenzofuran;4-[3-[10-[3-(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 with MolForge

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Related Compounds

4-[10-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 121421279
4-[10-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]anthracen-9-yl]dibenzofuran;4-[3-[10-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran;7,7-dimethyl-11-[3-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene
CID 159882490
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
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
4-[3-[10-(2-methylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 143811472
4-[10-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 121421254
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
21,21-dimethyl-16-[3-(10-phenanthren-2-ylanthracen-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 140724547
4-[10-(7,7-dimethylbenzo[c]fluoren-10-yl)anthracen-9-yl]dibenzofuran;7,7-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)benzo[c]fluorene;7,7-dimethyl-10-[10-(3-phenanthren-9-ylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 158906076
4-[3-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]dibenzofuran
CID 58536066
10-(3-dibenzofuran-4-ylphenyl)-7,7-dimethylfluoreno[4,3-b][1]benzofuran
CID 118553057
4-[10-(11,11-dimethylbenzo[h]fluoren-1-yl)anthracen-9-yl]dibenzofuran
CID 121421222

Frequently Asked Questions

What is the IUPAC name of 4-[10-[3-(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]dibenzofuran;4-[3-[10-[3-(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?
The IUPAC name of 4-[10-[3-(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]dibenzofuran;4-[3-[10-[3-(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 161381267) is 4-[10-[3-(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]dibenzofuran;4-[3-[10-[3-(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.
What is the SMILES notation for 4-[10-[3-(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]dibenzofuran;4-[3-[10-[3-(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?
The canonical SMILES for 4-[10-[3-(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]dibenzofuran;4-[3-[10-[3-(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 is CC1(C)c2cccc(-c3cccc(-c4c5ccccc5c(-c5cccc(-c6cccc7c6oc6ccccc67)c5)c5ccccc45)c3)c2-c2c1c1ccccc1c1ccccc21.CC1(C)c2cccc(-c3cccc(-c4c5ccccc5c(-c5cccc6c5oc5ccccc56)c5ccccc45)c3)c2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 4-[10-[3-(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]dibenzofuran;4-[3-[10-[3-(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?
The InChIKey is VRTGKMOZONTUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40O.C55H36O/c1-61(2)53-33-16-30-41(57(53)58-46-24-5-3-21-43(46)44-22-4-10-29-51(44)59(58)61)37-17-13-19-39(35-37)55-47-25-6-8-27-49(47)56(50-28-9-7-26-48(50)55)40-20-14-18-38(36-40)42-31-15-32-52-45-23-11-12-34-54(45)62-60(42)52;1-55(2)47-30-15-27-35(51(47)52-39-21-5-3-18-36(39)37-19-4-10-26-44(37)53(52)55)33-16-13-17-34(32-33)49-40-22-6-8-24-42(40)50(43-25-9-7-23-41(43)49)46-29-14-28-45-38-20-11-12-31-48(38)56-54(45)46/h3-36H,1-2H3;3-32H,1-2H3.
What are the key properties of 4-[10-[3-(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]dibenzofuran;4-[3-[10-[3-(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?
4-[10-[3-(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]dibenzofuran;4-[3-[10-[3-(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 has a molecular weight of 1501.88 g/mol, XLogP of 32.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-[3-(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]dibenzofuran;4-[3-[10-[3-(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 is sourced from PubChem (CID 161381267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).