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

C61H40O — CID 121421517

IUPAC2-[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
SMILESCC1(C)c2cccc(-c3ccc(-c4c5ccccc5c(-c5cccc(-c6ccc7oc8ccccc8c7c6)c5)c5ccccc45)cc3)c2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C61H40O/c1-61(2)53-27-14-26-42(58(53)59-46-20-5-3-17-43(46)44-18-4-10-25-51(44)60(59)61)37-29-31-38(32-30-37)56-47-21-6-8-23-49(47)57(50-24-9-7-22-48(50)56)41-16-13-15-39(35-41)40-33-34-55-52(36-40)45-19-11-12-28-54(45)62-55/h3-36H,1-2H3
InChIKeyZYGFNBHVXYFNSW-UHFFFAOYSA-N
MW788.99 g/mol
LogP17.17
Rot. Bonds4

About 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

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 (PubChem CID 121421517) has the molecular formula C61H40O and a molecular weight of 788.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID121421517
Molecular FormulaC61H40O
Molecular Weight788.99 g/mol
Exact Mass788.31
IUPAC Name2-[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
SMILESCC1(C)c2cccc(-c3ccc(-c4c5ccccc5c(-c5cccc(-c6ccc7oc8ccccc8c7c6)c5)c5ccccc45)cc3)c2-c2c1c1ccccc1c1ccccc21
InChIInChI=1S/C61H40O/c1-61(2)53-27-14-26-42(58(53)59-46-20-5-3-17-43(46)44-18-4-10-25-51(44)60(59)61)37-29-31-38(32-30-37)56-47-21-6-8-23-49(47)57(50-24-9-7-22-48(50)56)41-16-13-15-39(35-41)40-33-34-55-52(36-40)45-19-11-12-28-54(45)62-55/h3-36H,1-2H3
InChIKeyZYGFNBHVXYFNSW-UHFFFAOYSA-N
XLogP17.17
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.99
LogP ≤ 517.17
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-[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 with MolForge

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Related Compounds

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
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-(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
2-[3-[10-(7,7-dimethylbenzo[c]fluoren-11-yl)anthracen-9-yl]phenyl]dibenzofuran;2-[4-[10-(7,7-dimethylbenzo[c]fluoren-11-yl)anthracen-9-yl]phenyl]dibenzofuran
CID 159493437
2-[10-[3-(7,7-dimethylbenzo[c]fluoren-11-yl)phenyl]anthracen-9-yl]dibenzofuran;7,7-dimethyl-11-[10-(3-phenylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 157414315
2-[10-(11,11-dimethylbenzo[a]fluoren-5-yl)anthracen-9-yl]dibenzofuran
CID 164758476
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-[10-(9,9-dimethylfluoren-4-yl)-3-phenylanthracen-9-yl]dibenzofuran
CID 59195200
2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 121421272
21,21-dimethyl-16-[4-(10-phenanthren-9-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 140724892
21,21-dimethyl-16-[4-[10-(4-naphthalen-2-ylphenyl)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 140724749
21,21-dimethyl-16-[4-[10-(4-naphthalen-1-ylphenyl)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 140724742

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2cccc(-c3ccc(-c4c5ccccc5c(-c5cccc(-c6ccc7oc8ccccc8c7c6)c5)c5ccccc45)cc3)c2-c2c1c1ccccc1c1ccccc21.
What is the InChIKey of 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?
The InChIKey is ZYGFNBHVXYFNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40O/c1-61(2)53-27-14-26-42(58(53)59-46-20-5-3-17-43(46)44-18-4-10-25-51(44)60(59)61)37-29-31-38(32-30-37)56-47-21-6-8-23-49(47)57(50-24-9-7-22-48(50)56)41-16-13-15-39(35-41)40-33-34-55-52(36-40)45-19-11-12-28-54(45)62-55/h3-36H,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 788.99 g/mol, XLogP of 17.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121421517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).