20-[9,9-dimethyl-6-(10-prop-1-en-2-ylanthracen-9-yl)fluoren-2-yl]-9-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene

C54H36OS — CID 130213915

IUPAC20-[9,9-dimethyl-6-(10-prop-1-en-2-ylanthracen-9-yl)fluoren-2-yl]-9-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
SMILESC=C(C)c1c2ccccc2c(-c2ccc3c(c2)-c2ccc(-c4ccc5sc6c(c5c4)c4ccccc4c4oc5ccccc5c46)cc2C3(C)C)c2ccccc12
InChIInChI=1S/C54H36OS/c1-30(2)48-35-13-5-7-15-37(35)49(38-16-8-6-14-36(38)48)33-22-25-44-42(28-33)34-24-21-32(29-45(34)54(44,3)4)31-23-26-47-43(27-31)50-39-17-9-10-18-40(39)52-51(53(50)56-47)41-19-11-12-20-46(41)55-52/h5-29H,1H2,2-4H3
InChIKeyJGDPHVJQZAPQRD-UHFFFAOYSA-N
MW732.95 g/mol
LogP16.09
Rot. Bonds3

About 20-[9,9-dimethyl-6-(10-prop-1-en-2-ylanthracen-9-yl)fluoren-2-yl]-9-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene

20-[9,9-dimethyl-6-(10-prop-1-en-2-ylanthracen-9-yl)fluoren-2-yl]-9-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene (PubChem CID 130213915) has the molecular formula C54H36OS and a molecular weight of 732.95 g/mol. Its IUPAC name is 20-[9,9-dimethyl-6-(10-prop-1-en-2-ylanthracen-9-yl)fluoren-2-yl]-9-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene.

Molecular Properties

Compound Name20-[9,9-dimethyl-6-(10-prop-1-en-2-ylanthracen-9-yl)fluoren-2-yl]-9-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
PubChem CID130213915
Molecular FormulaC54H36OS
Molecular Weight732.95 g/mol
Exact Mass732.25
IUPAC Name20-[9,9-dimethyl-6-(10-prop-1-en-2-ylanthracen-9-yl)fluoren-2-yl]-9-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene
SMILESC=C(C)c1c2ccccc2c(-c2ccc3c(c2)-c2ccc(-c4ccc5sc6c(c5c4)c4ccccc4c4oc5ccccc5c46)cc2C3(C)C)c2ccccc12
InChIInChI=1S/C54H36OS/c1-30(2)48-35-13-5-7-15-37(35)49(38-16-8-6-14-36(38)48)33-22-25-44-42(28-33)34-24-21-32(29-45(34)54(44,3)4)31-23-26-47-43(27-31)50-39-17-9-10-18-40(39)52-51(53(50)56-47)41-19-11-12-20-46(41)55-52/h5-29H,1H2,2-4H3
InChIKeyJGDPHVJQZAPQRD-UHFFFAOYSA-N
XLogP16.09
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.95
LogP ≤ 516.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 20-[9,9-dimethyl-6-(10-prop-1-en-2-ylanthracen-9-yl)fluoren-2-yl]-9-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene with MolForge

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Related Compounds

20-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-2-yl]-3-oxa-24-thiahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 163707379
6-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,18-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene
CID 130213656
6-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene
CID 122425952
6-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-2-yl]-9,9-dimethyl-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18,20,22-undecaene
CID 163881128
4-(9,9-dimethylfluoren-2-yl)-1-(10-phenylanthracen-9-yl)dibenzofuran;1-(10-phenylanthracen-9-yl)-4-(4-phenylphenyl)dibenzothiophene
CID 167635789
2-[3-(9,9-dimethylfluoren-2-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]dibenzofuran
CID 59195828
11-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
CID 134487897
9-[9,9-dimethyl-6-(10-phenylanthracen-9-yl)fluoren-1-yl]-23-oxa-12-thiahexacyclo[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 130185899
2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene
CID 122426757
6,21-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene
CID 59182458
10-dibenzofuran-2-yl-7,7-dimethylfluoreno[4,3-b][1]benzofuran;10-dibenzothiophen-2-yl-7,7-dimethylfluoreno[4,3-b][1]benzofuran;10-dibenzothiophen-4-yl-7,7-dimethylfluoreno[4,3-b][1]benzothiole;4-(7,7-dimethylfluoreno[4,3-b][1]benzothiol-10-yl)dibenzofuran;10-(9,9-dimethylfluoren-2-yl)-7,7-dimethylfluoreno[4,3-b][1]benzothiole
CID 159241680
5-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-22-oxahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2(7),3,5,8,10,12,15(23),16,18,20,24-dodecaene
CID 153472081

Frequently Asked Questions

What is the IUPAC name of 20-[9,9-dimethyl-6-(10-prop-1-en-2-ylanthracen-9-yl)fluoren-2-yl]-9-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?
The IUPAC name of 20-[9,9-dimethyl-6-(10-prop-1-en-2-ylanthracen-9-yl)fluoren-2-yl]-9-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene (CID 130213915) is 20-[9,9-dimethyl-6-(10-prop-1-en-2-ylanthracen-9-yl)fluoren-2-yl]-9-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene.
What is the SMILES notation for 20-[9,9-dimethyl-6-(10-prop-1-en-2-ylanthracen-9-yl)fluoren-2-yl]-9-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?
The canonical SMILES for 20-[9,9-dimethyl-6-(10-prop-1-en-2-ylanthracen-9-yl)fluoren-2-yl]-9-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene is C=C(C)c1c2ccccc2c(-c2ccc3c(c2)-c2ccc(-c4ccc5sc6c(c5c4)c4ccccc4c4oc5ccccc5c46)cc2C3(C)C)c2ccccc12.
What is the InChIKey of 20-[9,9-dimethyl-6-(10-prop-1-en-2-ylanthracen-9-yl)fluoren-2-yl]-9-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?
The InChIKey is JGDPHVJQZAPQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36OS/c1-30(2)48-35-13-5-7-15-37(35)49(38-16-8-6-14-36(38)48)33-22-25-44-42(28-33)34-24-21-32(29-45(34)54(44,3)4)31-23-26-47-43(27-31)50-39-17-9-10-18-40(39)52-51(53(50)56-47)41-19-11-12-20-46(41)55-52/h5-29H,1H2,2-4H3.
What are the key properties of 20-[9,9-dimethyl-6-(10-prop-1-en-2-ylanthracen-9-yl)fluoren-2-yl]-9-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene?
20-[9,9-dimethyl-6-(10-prop-1-en-2-ylanthracen-9-yl)fluoren-2-yl]-9-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene has a molecular weight of 732.95 g/mol, XLogP of 16.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[9,9-dimethyl-6-(10-prop-1-en-2-ylanthracen-9-yl)fluoren-2-yl]-9-oxa-24-thiahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaene is sourced from PubChem (CID 130213915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).