3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene

C55H36O — CID 130211959

IUPAC3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c3)cc2-c2ccc3cc4c(cc3c21)oc1ccccc14
InChIInChI=1S/C55H36O/c1-55(2)49-28-26-35(30-47(49)45-27-25-36-31-48-39-18-9-10-24-50(39)56-51(48)32-46(36)54(45)55)34-15-11-16-37(29-34)52-41-19-5-7-21-43(41)53(44-22-8-6-20-42(44)52)40-23-12-14-33-13-3-4-17-38(33)40/h3-32H,1-2H3
InChIKeyXMBVEFPPAFSEBT-UHFFFAOYSA-N
MW712.89 g/mol
LogP15.51
Rot. Bonds3

About 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene

3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 130211959) has the molecular formula C55H36O and a molecular weight of 712.89 g/mol. Its IUPAC name is 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
PubChem CID130211959
Molecular FormulaC55H36O
Molecular Weight712.89 g/mol
Exact Mass712.28
IUPAC Name3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c3)cc2-c2ccc3cc4c(cc3c21)oc1ccccc14
InChIInChI=1S/C55H36O/c1-55(2)49-28-26-35(30-47(49)45-27-25-36-31-48-39-18-9-10-24-50(39)56-51(48)32-46(36)54(45)55)34-15-11-16-37(29-34)52-41-19-5-7-21-43(41)53(44-22-8-6-20-42(44)52)40-23-12-14-33-13-3-4-17-38(33)40/h3-32H,1-2H3
InChIKeyXMBVEFPPAFSEBT-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 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

22,22-dimethyl-18-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-10-oxahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
CID 130211952
7-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-3,3-dimethyl-16-oxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaene
CID 163540589
4-[10-[3-(11,11-dimethylbenzo[a]fluoren-8-yl)phenyl]anthracen-9-yl]benzo[a]anthracene
CID 140724450
2-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]dibenzofuran;3-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran;3-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran;3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]naphtho[2,1-b][1]benzofuran;3-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran
CID 159087704
23,23-dimethyl-19-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-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(22),18,20-undecaene
CID 130189437
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
16,16-dimethyl-20-[3-(10-phenylanthracen-9-yl)phenyl]-10-oxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17(22),18,20,23-undecaene
CID 130211904
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
9,10-bis(9,9-dimethylfluoren-2-yl)anthracene;9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-2-ylanthracene;9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-1-ylanthracene;9-[3-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene;9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-1-ylanthracene;9-[4-(9,9-dimethylfluoren-2-yl)phenyl]-10-naphthalen-2-ylanthracene;2-(10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
CID 161035826
11,11-dimethyl-2-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzo[b]fluorene;11,11-dimethyl-3-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]benzo[b]fluorene;11,11-dimethyl-8-[3-(10-phenylanthracen-9-yl)phenyl]benzo[a]fluorene
CID 159897883
2-[2-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
CID 121421149
22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16(21),17,19-undecaene
CID 163527992

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene (CID 130211959) is 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene is CC1(C)c2ccc(-c3cccc(-c4c5ccccc5c(-c5cccc6ccccc56)c5ccccc45)c3)cc2-c2ccc3cc4c(cc3c21)oc1ccccc14.
What is the InChIKey of 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
The InChIKey is XMBVEFPPAFSEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36O/c1-55(2)49-28-26-35(30-47(49)45-27-25-36-31-48-39-18-9-10-24-50(39)56-51(48)32-46(36)54(45)55)34-15-11-16-37(29-34)52-41-19-5-7-21-43(41)53(44-22-8-6-20-42(44)52)40-23-12-14-33-13-3-4-17-38(33)40/h3-32H,1-2H3.
What are the key properties of 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(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 3,3-dimethyl-7-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-22-oxahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 130211959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).