22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

C55H36O — CID 130185990

IUPAC22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccccc2-c2cc3oc4cc(-c5ccc(-c6c7ccccc7c(-c7cccc8ccccc78)c7ccccc67)cc5)c5ccccc5c4c3cc21
InChIInChI=1S/C55H36O/c1-55(2)48-25-12-11-18-38(48)46-32-50-47(30-49(46)55)54-40-19-6-5-17-37(40)45(31-51(54)56-50)34-26-28-35(29-27-34)52-41-20-7-9-22-43(41)53(44-23-10-8-21-42(44)52)39-24-13-15-33-14-3-4-16-36(33)39/h3-32H,1-2H3
InChIKeyQOFNVJKJCUYMPB-UHFFFAOYSA-N
MW712.89 g/mol
LogP15.51
Rot. Bonds3

About 22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (PubChem CID 130185990) has the molecular formula C55H36O and a molecular weight of 712.89 g/mol. Its IUPAC name is 22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
PubChem CID130185990
Molecular FormulaC55H36O
Molecular Weight712.89 g/mol
Exact Mass712.28
IUPAC Name22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccccc2-c2cc3oc4cc(-c5ccc(-c6c7ccccc7c(-c7cccc8ccccc78)c7ccccc67)cc5)c5ccccc5c4c3cc21
InChIInChI=1S/C55H36O/c1-55(2)48-25-12-11-18-38(48)46-32-50-47(30-49(46)55)54-40-19-6-5-17-37(40)45(31-51(54)56-50)34-26-28-35(29-27-34)52-41-20-7-9-22-43(41)53(44-23-10-8-21-42(44)52)39-24-13-15-33-14-3-4-16-36(33)39/h3-32H,1-2H3
InChIKeyQOFNVJKJCUYMPB-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'}

Analyze 22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

22,22-dimethyl-9-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 130186001
12,12-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-22-oxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16(21),17,19,23-undecaene
CID 130189303
22,22-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,23.016,21]tetracosa-1(24),2(10),3,5,7,11,13,15(23),16(21),17,19-undecaene
CID 130226095
9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-phenylanthracene;9,10-diphenylanthracene
CID 159887994
16,16-dimethyl-19-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene
CID 130189371
4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 122415644
6-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122425961
9-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-23,23-dimethyl-12-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 130186172
18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,16-dioxahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
CID 130190369
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-(10-naphthalen-1-ylanthracen-9-yl)anthracene
CID 20822239
9-[4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;9-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12-[3-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]phenyl]-16-oxaheptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-1(17),2(15),3,5,7,9(14),10,12,18,20,22,24,26,28-tetradecaene
CID 158339037
17-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9,14-dioxahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 130185281

Frequently Asked Questions

What is the IUPAC name of 22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The IUPAC name of 22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (CID 130185990) is 22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The canonical SMILES for 22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is CC1(C)c2ccccc2-c2cc3oc4cc(-c5ccc(-c6c7ccccc7c(-c7cccc8ccccc78)c7ccccc67)cc5)c5ccccc5c4c3cc21.
What is the InChIKey of 22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The InChIKey is QOFNVJKJCUYMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36O/c1-55(2)48-25-12-11-18-38(48)46-32-50-47(30-49(46)55)54-40-19-6-5-17-37(40)45(31-51(54)56-50)34-26-28-35(29-27-34)52-41-20-7-9-22-43(41)53(44-23-10-8-21-42(44)52)39-24-13-15-33-14-3-4-16-36(33)39/h3-32H,1-2H3.
What are the key properties of 22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene 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 22,22-dimethyl-9-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-12-oxahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 130185990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).