23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-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

C61H40S — CID 130186150

IUPAC23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-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
SMILESCC1(C)c2ccccc2-c2ccc3sc4cc(-c5ccc(-c6c7ccccc7c(-c7cccc(-c8ccccc8)c7)c7ccccc67)c6ccccc56)c5ccccc5c4c3c21
InChIInChI=1S/C61H40S/c1-61(2)53-30-15-14-24-44(53)51-33-34-54-59(60(51)61)58-45-25-9-8-23-42(45)52(36-55(58)62-54)43-31-32-50(41-22-7-6-21-40(41)43)57-48-28-12-10-26-46(48)56(47-27-11-13-29-49(47)57)39-20-16-19-38(35-39)37-17-4-3-5-18-37/h3-36H,1-2H3
InChIKeyHJFYICVJVVKAPE-UHFFFAOYSA-N
MW805.06 g/mol
LogP17.64
Rot. Bonds4

About 23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-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

23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-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 (PubChem CID 130186150) has the molecular formula C61H40S and a molecular weight of 805.06 g/mol. Its IUPAC name is 23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-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.

Molecular Properties

Compound Name23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-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
PubChem CID130186150
Molecular FormulaC61H40S
Molecular Weight805.06 g/mol
Exact Mass804.29
IUPAC Name23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-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
SMILESCC1(C)c2ccccc2-c2ccc3sc4cc(-c5ccc(-c6c7ccccc7c(-c7cccc(-c8ccccc8)c7)c7ccccc67)c6ccccc56)c5ccccc5c4c3c21
InChIInChI=1S/C61H40S/c1-61(2)53-30-15-14-24-44(53)51-33-34-54-59(60(51)61)58-45-25-9-8-23-42(45)52(36-55(58)62-54)43-31-32-50(41-22-7-6-21-40(41)43)57-48-28-12-10-26-46(48)56(47-27-11-13-29-49(47)57)39-20-16-19-38(35-39)37-17-4-3-5-18-37/h3-36H,1-2H3
InChIKeyHJFYICVJVVKAPE-UHFFFAOYSA-N
XLogP17.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.06
LogP ≤ 517.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-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 with MolForge

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Related Compounds

15,15-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-12-oxahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 130186138
9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-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 130185838
9-(9,9-dimethylfluoren-2-yl)-10-(3-phenylphenyl)anthracene
CID 58782801
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
9-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-[10-(3-phenylphenyl)anthracen-9-yl]anthracene
CID 20822243
12,12-dimethylfluoreno[2,1-b][1]benzothiole
CID 164804096
23,23-dimethyl-19-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
CID 130212285
9-[3-(9,9-dimethylfluoren-3-yl)phenyl]-10-(4-phenylnaphthalen-1-yl)anthracene
CID 140784212
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
12,12-dimethyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)fluoreno[2,1-b][1]benzothiol-2-amine
CID 161406225
9-(9,9-dimethylfluoren-2-yl)-2-phenyl-10-[3-(4-phenylphenyl)phenyl]anthracene
CID 59194700
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

Frequently Asked Questions

What is the IUPAC name of 23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-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?
The IUPAC name of 23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-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 130186150) is 23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-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.
What is the SMILES notation for 23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-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?
The canonical SMILES for 23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-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 is CC1(C)c2ccccc2-c2ccc3sc4cc(-c5ccc(-c6c7ccccc7c(-c7cccc(-c8ccccc8)c7)c7ccccc67)c6ccccc56)c5ccccc5c4c3c21.
What is the InChIKey of 23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-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?
The InChIKey is HJFYICVJVVKAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40S/c1-61(2)53-30-15-14-24-44(53)51-33-34-54-59(60(51)61)58-45-25-9-8-23-42(45)52(36-55(58)62-54)43-31-32-50(41-22-7-6-21-40(41)43)57-48-28-12-10-26-46(48)56(47-27-11-13-29-49(47)57)39-20-16-19-38(35-39)37-17-4-3-5-18-37/h3-36H,1-2H3.
What are the key properties of 23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-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?
23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-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 has a molecular weight of 805.06 g/mol, XLogP of 17.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 23,23-dimethyl-9-[4-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-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 is sourced from PubChem (CID 130186150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).