17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

C57H36S2 — CID 130186486

IUPAC17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
SMILESCC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc(-c5cc6sc7ccc8sc9ccccc9c8c7c6c6ccccc56)cc4)c4ccccc34)ccc21
InChIInChI=1S/C57H36S2/c1-57(2)46-21-11-9-14-37(46)45-31-35(27-28-47(45)57)53-41-18-7-5-16-39(41)52(40-17-6-8-19-42(40)53)34-25-23-33(24-26-34)44-32-51-54(38-15-4-3-13-36(38)44)56-50(59-51)30-29-49-55(56)43-20-10-12-22-48(43)58-49/h3-32H,1-2H3
InChIKeyMWCDQIHMYRCBAD-UHFFFAOYSA-N
MW785.05 g/mol
LogP17.19
Rot. Bonds3

About 17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (PubChem CID 130186486) has the molecular formula C57H36S2 and a molecular weight of 785.05 g/mol. Its IUPAC name is 17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.

Molecular Properties

Compound Name17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
PubChem CID130186486
Molecular FormulaC57H36S2
Molecular Weight785.05 g/mol
Exact Mass784.23
IUPAC Name17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
SMILESCC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc(-c5cc6sc7ccc8sc9ccccc9c8c7c6c6ccccc56)cc4)c4ccccc34)ccc21
InChIInChI=1S/C57H36S2/c1-57(2)46-21-11-9-14-37(46)45-31-35(27-28-47(45)57)53-41-18-7-5-16-39(41)52(40-17-6-8-19-42(40)53)34-25-23-33(24-26-34)44-32-51-54(38-15-4-3-13-36(38)44)56-50(59-51)30-29-49-55(56)43-20-10-12-22-48(43)58-49/h3-32H,1-2H3
InChIKeyMWCDQIHMYRCBAD-UHFFFAOYSA-N
XLogP17.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.05
LogP ≤ 517.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene with MolForge

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Related Compounds

15-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-12,23-dithiahexacyclo[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 130191018
20-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-17,17-dimethyl-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
CID 130213446
2-[10-(10,10,12,12-tetramethylindeno[2,1-b]fluoren-7-yl)anthracen-9-yl]dibenzothiophene
CID 122426757
11-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 122426022
6-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-9,14-dithiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 122426884
11-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-9,15-dithiahexacyclo[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 130214056
7,7-dimethyl-5-[4-(10-phenylanthracen-9-yl)phenyl]fluoreno[4,3-b][1]benzothiole
CID 122426130
22,22-dimethyl-18-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9-thiahexacyclo[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 164704374
5-[10-(14,14-dimethyl-9-oxapentacyclo[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)anthracen-9-yl]-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314420
N-(4-dibenzothiophen-1-ylphenyl)-4-[4-(9,9-dimethylfluoren-3-yl)phenyl]-N-phenylaniline
CID 168839664
9-(9,9-dimethylfluoren-3-yl)-10-(4-naphthalen-1-ylphenyl)anthracene;9-(9,9-dimethylfluoren-3-yl)-10-(4-naphthalen-2-ylphenyl)anthracene;9-(9,9-dimethylfluoren-3-yl)-10-(4-phenylphenyl)anthracene;2-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene;2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzothiophene
CID 164995023
17,17-dimethyl-20-[10-(4-phenylphenyl)anthracen-9-yl]-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18(23),19,21-undecaene
CID 130212092

Frequently Asked Questions

What is the IUPAC name of 17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
The IUPAC name of 17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (CID 130186486) is 17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.
What is the SMILES notation for 17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
The canonical SMILES for 17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc(-c5cc6sc7ccc8sc9ccccc9c8c7c6c6ccccc56)cc4)c4ccccc34)ccc21.
What is the InChIKey of 17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
The InChIKey is MWCDQIHMYRCBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36S2/c1-57(2)46-21-11-9-14-37(46)45-31-35(27-28-47(45)57)53-41-18-7-5-16-39(41)52(40-17-6-8-19-42(40)53)34-25-23-33(24-26-34)44-32-51-54(38-15-4-3-13-36(38)44)56-50(59-51)30-29-49-55(56)43-20-10-12-22-48(43)58-49/h3-32H,1-2H3.
What are the key properties of 17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?
17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene has a molecular weight of 785.05 g/mol, XLogP of 17.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[4-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]phenyl]-9,14-dithiahexacyclo[11.11.0.02,10.03,8.015,24.018,23]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 130186486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).