7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran

C55H34OS — CID 155007965

IUPAC7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)oc1ccc(-c2c4ccccc4c(-c4ccc5sc6cc7cc8ccccc8cc7cc6c5c4)c4ccccc24)cc13
InChIInChI=1S/C55H34OS/c1-55(2)47-18-10-9-13-37(47)42-29-44-43-25-33(19-21-49(43)56-50(44)30-48(42)55)53-38-14-5-7-16-40(38)54(41-17-8-6-15-39(41)53)34-20-22-51-45(26-34)46-27-35-23-31-11-3-4-12-32(31)24-36(35)28-52(46)57-51/h3-30H,1-2H3
InChIKeyFDXUIYAELJGGDX-UHFFFAOYSA-N
MW742.94 g/mol
LogP16.21
Rot. Bonds2

About 7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran

7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran (PubChem CID 155007965) has the molecular formula C55H34OS and a molecular weight of 742.94 g/mol. Its IUPAC name is 7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran.

Molecular Properties

Compound Name7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran
PubChem CID155007965
Molecular FormulaC55H34OS
Molecular Weight742.94 g/mol
Exact Mass742.23
IUPAC Name7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)oc1ccc(-c2c4ccccc4c(-c4ccc5sc6cc7cc8ccccc8cc7cc6c5c4)c4ccccc24)cc13
InChIInChI=1S/C55H34OS/c1-55(2)47-18-10-9-13-37(47)42-29-44-43-25-33(19-21-49(43)56-50(44)30-48(42)55)53-38-14-5-7-16-40(38)54(41-17-8-6-15-39(41)53)34-20-22-51-45(26-34)46-27-35-23-31-11-3-4-12-32(31)24-36(35)28-52(46)57-51/h3-30H,1-2H3
InChIKeyFDXUIYAELJGGDX-UHFFFAOYSA-N
XLogP16.21
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.94
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran with MolForge

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Related Compounds

3-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 122426487
19-(10-dibenzothiophen-3-ylanthracen-9-yl)-16,16-dimethyl-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 130189595
6-[10-(9,9-dimethylfluoren-2-yl)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 122427406
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
2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene
CID 122426757
2-dibenzofuran-3-yl-7,7-dimethylfluoreno[2,3-b][1]benzofuran
CID 140907338
13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene
CID 147097625
9-[6-(9,9-dimethylfluoren-3-yl)naphthalen-2-yl]-10-naphthalen-1-ylanthracene;9-[6-(9,9-dimethylfluoren-3-yl)naphthalen-2-yl]-10-phenylanthracene;9-naphthalen-1-yl-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracene;9-(4-naphthalen-1-ylnaphthalen-1-yl)-10-phenylanthracene;2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran;2-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzothiophene
CID 163714376
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 153473424
18-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-9,22-dioxahexacyclo[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 163952762
20-(10-phenylanthracen-9-yl)-10-oxa-16-thiahexacyclo[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 163891654
2-(10-dibenzofuran-2-yl-2-phenylanthracen-9-yl)-11,11-dimethylfluoreno[3,2-b][1]benzofuran
CID 163945775

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran?
The IUPAC name of 7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran (CID 155007965) is 7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran.
What is the SMILES notation for 7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran?
The canonical SMILES for 7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran is CC1(C)c2ccccc2-c2cc3c(cc21)oc1ccc(-c2c4ccccc4c(-c4ccc5sc6cc7cc8ccccc8cc7cc6c5c4)c4ccccc24)cc13.
What is the InChIKey of 7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran?
The InChIKey is FDXUIYAELJGGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34OS/c1-55(2)47-18-10-9-13-37(47)42-29-44-43-25-33(19-21-49(43)56-50(44)30-48(42)55)53-38-14-5-7-16-40(38)54(41-17-8-6-15-39(41)53)34-20-22-51-45(26-34)46-27-35-23-31-11-3-4-12-32(31)24-36(35)28-52(46)57-51/h3-30H,1-2H3.
What are the key properties of 7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran?
7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran has a molecular weight of 742.94 g/mol, XLogP of 16.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-2-[10-(10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaen-6-yl)anthracen-9-yl]fluoreno[2,3-b][1]benzofuran is sourced from PubChem (CID 155007965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).