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

C51H40O — CID 163683657

IUPAC20-[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
SMILESCC1(C)c2ccc(-c3ccccccc(C4=CC=C(C5=CC=CCC5)CC4)c4ccccc34)cc2-c2cc3c(ccc4c5ccccc5oc34)cc21
InChIInChI=1S/C51H40O/c1-51(2)47-29-27-36(30-45(47)46-32-44-37(31-48(46)51)26-28-43-42-20-12-13-21-49(42)52-50(43)44)39-17-9-4-3-8-16-38(40-18-10-11-19-41(39)40)35-24-22-34(23-25-35)33-14-6-5-7-15-33/h3-6,8-14,16-22,24,26-32H,7,15,23,25H2,1-2H3/b4-3-,8-3-,9-4-,16-8+,17-9+,38-16+,39-17+,40-38+,41-39+
InChIKeyKENZTWHEVVAEDR-ZDEIXSBZSA-N
MW668.88 g/mol
LogP14.37
Rot. Bonds3

About 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

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 (PubChem CID 163683657) has the molecular formula C51H40O and a molecular weight of 668.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name20-[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
PubChem CID163683657
Molecular FormulaC51H40O
Molecular Weight668.88 g/mol
Exact Mass668.31
IUPAC Name20-[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
SMILESCC1(C)c2ccc(-c3ccccccc(C4=CC=C(C5=CC=CCC5)CC4)c4ccccc34)cc2-c2cc3c(ccc4c5ccccc5oc34)cc21
InChIInChI=1S/C51H40O/c1-51(2)47-29-27-36(30-45(47)46-32-44-37(31-48(46)51)26-28-43-42-20-12-13-21-49(42)52-50(43)44)39-17-9-4-3-8-16-38(40-18-10-11-19-41(39)40)35-24-22-34(23-25-35)33-14-6-5-7-15-33/h3-6,8-14,16-22,24,26-32H,7,15,23,25H2,1-2H3/b4-3-,8-3-,9-4-,16-8+,17-9+,38-16+,39-17+,40-38+,41-39+
InChIKeyKENZTWHEVVAEDR-ZDEIXSBZSA-N
XLogP14.37
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 ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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 with MolForge

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Related Compounds

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
CID 163527881
22,22-dimethyl-18-[4-(10-phenylanthracen-9-yl)phenyl]-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 130211875
19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-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),17(22),18,20-undecaene
CID 163592615
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
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
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
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
11-(9,9-dimethylfluoren-2-yl)-9,15-dioxahexacyclo[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 130213739
18-[10-(9,9-dimethylfluoren-2-yl)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 130213645
4-[3-(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)phenyl]dibenzofuran
CID 121444171
4-[3-[4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)phenyl]phenyl]dibenzofuran
CID 118360081
2-cyclohexa-1,3-dien-1-yl-9,9-dimethylfluorene
CID 142381891

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccc(-c3ccccccc(C4=CC=C(C5=CC=CCC5)CC4)c4ccccc34)cc2-c2cc3c(ccc4c5ccccc5oc34)cc21.
What is the InChIKey of 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?
The InChIKey is KENZTWHEVVAEDR-ZDEIXSBZSA-N. The full InChI is InChI=1S/C51H40O/c1-51(2)47-29-27-36(30-45(47)46-32-44-37(31-48(46)51)26-28-43-42-20-12-13-21-49(42)52-50(43)44)39-17-9-4-3-8-16-38(40-18-10-11-19-41(39)40)35-24-22-34(23-25-35)33-14-6-5-7-15-33/h3-6,8-14,16-22,24,26-32H,7,15,23,25H2,1-2H3/b4-3-,8-3-,9-4-,16-8+,17-9+,38-16+,39-17+,40-38+,41-39+.
What are the key properties of 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?
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 has a molecular weight of 668.88 g/mol, XLogP of 14.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163683657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).