11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene

C51H40O — CID 163720994

IUPAC11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
SMILESCC1(C)c2ccccc2-c2c1c(C1=c3cccc/c3=C(c3ccc(C4=CC=CCC4)cc3)/C=C/CCC=C1)cc1c2ccc2c3ccccc3oc12
InChIInChI=1S/C51H40O/c1-51(2)46-24-14-12-23-43(46)48-41-30-31-42-40-22-13-15-25-47(40)52-50(42)45(41)32-44(49(48)51)39-19-9-4-3-8-18-36(37-20-10-11-21-38(37)39)35-28-26-34(27-29-35)33-16-6-5-7-17-33/h5-6,8-16,18-32H,3-4,7,17H2,1-2H3/b18-8+,19-9?,37-36+,39-38?
InChIKeyFINDJHDKNPJYPK-LPMKKHHNSA-N
MW668.88 g/mol
LogP12.08
Rot. Bonds3

About 11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene

11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene (PubChem CID 163720994) has the molecular formula C51H40O and a molecular weight of 668.88 g/mol. Its IUPAC name is 11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene.

Molecular Properties

Compound Name11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
PubChem CID163720994
Molecular FormulaC51H40O
Molecular Weight668.88 g/mol
Exact Mass668.31
IUPAC Name11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
SMILESCC1(C)c2ccccc2-c2c1c(C1=c3cccc/c3=C(c3ccc(C4=CC=CCC4)cc3)/C=C/CCC=C1)cc1c2ccc2c3ccccc3oc12
InChIInChI=1S/C51H40O/c1-51(2)46-24-14-12-23-43(46)48-41-30-31-42-40-22-13-15-25-47(40)52-50(42)45(41)32-44(49(48)51)39-19-9-4-3-8-18-36(37-20-10-11-21-38(37)39)35-28-26-34(27-29-35)33-16-6-5-7-17-33/h5-6,8-16,18-32H,3-4,7,17H2,1-2H3/b18-8+,19-9?,37-36+,39-38?
InChIKeyFINDJHDKNPJYPK-LPMKKHHNSA-N
XLogP12.08
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.88
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene with MolForge

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Related Compounds

20-[12-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)benzo[10]annulen-5-yl]-16,16-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene
CID 163683657
7,7-dimethyl-6-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzofuran
CID 122427509
18-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-3,22-dioxahexacyclo[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 130212354
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-6'-yl-1,3,5-triazine
CID 123961039
2-cyclohexa-1,3-dien-1-yl-9,9-dimethylfluorene
CID 142381891
7-[10-(7,7-dimethylbenzo[c]fluoren-5-yl)anthracen-9-yl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
CID 134487829
11-[(4aE,6E,10E,12E)-5-[1-(2-ethenylphenyl)ethenyl]-8,9-dihydrobenzo[10]annulen-12-yl]-9,9-dimethyl-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 130212036
4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)dibenzofuran
CID 118472826
6-[10-(4-cyclohexa-1,3-dien-1-ylphenyl)anthracen-9-yl]-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
CID 163460891
19-(10-cyclohexa-1,3-dien-1-ylanthracen-9-yl)-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),19,21-decaene;20-[(2E,3E)-2,3-di(ethylidene)-4-phenylnaphthalen-1-yl]-16,16-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene;22,22-dimethyl-18-(10-phenylanthracen-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),18,20-decaene;9,9-dimethyl-11-(10-phenylanthracen-9-yl)-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene;16,16-dimethyl-20-(10-phenylanthracen-9-yl)-9-oxahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17(22),18,20-undecaene;16,16-dimethyl-20-(10-phenylanthracen-9-yl)-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;22,22-dimethyl-18-(10-phenylanthracen-9-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;22,22-dimethyl-18-(10-phenyl-2,3-dihydroanthracen-9-yl)-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;ethane
CID 163527879
5-cyclohexa-1,3-dien-1-yl-3-(14,14-dimethyl-9-phenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-[1]benzofuro[3,2-c]carbazole
CID 163477531
15,15-dimethyl-19-(10-phenylanthracen-9-yl)-3-oxahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaene
CID 130211730

Frequently Asked Questions

What is the IUPAC name of 11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene?
The IUPAC name of 11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene (CID 163720994) is 11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene.
What is the SMILES notation for 11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene?
The canonical SMILES for 11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene is CC1(C)c2ccccc2-c2c1c(C1=c3cccc/c3=C(c3ccc(C4=CC=CCC4)cc3)/C=C/CCC=C1)cc1c2ccc2c3ccccc3oc12.
What is the InChIKey of 11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene?
The InChIKey is FINDJHDKNPJYPK-LPMKKHHNSA-N. The full InChI is InChI=1S/C51H40O/c1-51(2)46-24-14-12-23-43(46)48-41-30-31-42-40-22-13-15-25-47(40)52-50(42)45(41)32-44(49(48)51)39-19-9-4-3-8-18-36(37-20-10-11-21-38(37)39)35-28-26-34(27-29-35)33-16-6-5-7-17-33/h5-6,8-16,18-32H,3-4,7,17H2,1-2H3/b18-8+,19-9?,37-36+,39-38?.
What are the key properties of 11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene?
11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene has a molecular weight of 668.88 g/mol, XLogP of 12.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(10E,12E)-12-(4-cyclohexa-1,3-dien-1-ylphenyl)-8,9-dihydrobenzo[10]annulen-5-yl]-9,9-dimethyl-15-oxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene is sourced from PubChem (CID 163720994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).