5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene

C80H52S2 — CID 59182450

IUPAC5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)Sc4cccc6c4c-5cc4sc5cc(-c7c8ccccc8c(-c8ccc9c(c8)C(C)(C)c8ccccc8-9)c8ccccc78)ccc5c46)c4ccccc34)cc21
InChIInChI=1S/C80H52S2/c1-79(2)65-29-15-13-18-49(65)51-36-32-45(40-67(51)79)73-54-20-5-9-24-58(54)75(59-25-10-6-21-55(59)73)47-34-38-53-64-44-72-77(63-28-17-31-69(78(63)64)81-70(53)42-47)62-39-35-48(43-71(62)82-72)76-60-26-11-7-22-56(60)74(57-23-8-12-27-61(57)76)46-33-37-52-50-19-14-16-30-66(50)80(3,4)68(52)41-46/h5-44H,1-4H3
InChIKeyWHLXLABEBWKAAD-UHFFFAOYSA-N
MW1077.43 g/mol
LogP23.23
Rot. Bonds4

About 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene

5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene (PubChem CID 59182450) has the molecular formula C80H52S2 and a molecular weight of 1077.43 g/mol. Its IUPAC name is 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene.

Molecular Properties

Compound Name5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene
PubChem CID59182450
Molecular FormulaC80H52S2
Molecular Weight1077.43 g/mol
Exact Mass1076.35
IUPAC Name5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene
SMILESCC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)Sc4cccc6c4c-5cc4sc5cc(-c7c8ccccc8c(-c8ccc9c(c8)C(C)(C)c8ccccc8-9)c8ccccc78)ccc5c46)c4ccccc34)cc21
InChIInChI=1S/C80H52S2/c1-79(2)65-29-15-13-18-49(65)51-36-32-45(40-67(51)79)73-54-20-5-9-24-58(54)75(59-25-10-6-21-55(59)73)47-34-38-53-64-44-72-77(63-28-17-31-69(78(63)64)81-70(53)42-47)62-39-35-48(43-71(62)82-72)76-60-26-11-7-22-56(60)74(57-23-8-12-27-61(57)76)46-33-37-52-50-19-14-16-30-66(50)80(3,4)68(52)41-46/h5-44H,1-4H3
InChIKeyWHLXLABEBWKAAD-UHFFFAOYSA-N
XLogP23.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001077.43
LogP ≤ 523.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene with MolForge

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Related Compounds

5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(2-phenylnaphthalen-1-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;5,18-bis(3-phenylnaphthalen-2-yl)-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene;18-naphthalen-2-yl-5-phenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene
CID 159358837
5-N,18-N-bis[4-(9,9-dimethylfluoren-2-yl)phenyl]-5-N,18-N-diphenyl-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene-5,18-diamine
CID 59182358
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
12-(9,9-dimethylfluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170016222
3-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 134387503
12-[3-(9,9-dimethylfluoren-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 170030712
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
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole
CID 122425788
9-(9,9-dimethylfluoren-2-yl)-10-[7-[10-(9,9-dimethylfluoren-2-yl)-4-phenylanthracen-9-yl]-9,9-dimethylfluoren-2-yl]-1-phenylanthracene
CID 20822392
5-(11,11-dimethylbenzo[b]fluoren-2-yl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170025956
9-(9,9-dimethylfluoren-2-yl)-10-(3-phenylphenyl)anthracene
CID 58782801

Frequently Asked Questions

What is the IUPAC name of 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene?
The IUPAC name of 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene (CID 59182450) is 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene.
What is the SMILES notation for 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene?
The canonical SMILES for 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene is CC1(C)c2ccccc2-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)Sc4cccc6c4c-5cc4sc5cc(-c7c8ccccc8c(-c8ccc9c(c8)C(C)(C)c8ccccc8-9)c8ccccc78)ccc5c46)c4ccccc34)cc21.
What is the InChIKey of 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene?
The InChIKey is WHLXLABEBWKAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H52S2/c1-79(2)65-29-15-13-18-49(65)51-36-32-45(40-67(51)79)73-54-20-5-9-24-58(54)75(59-25-10-6-21-55(59)73)47-34-38-53-64-44-72-77(63-28-17-31-69(78(63)64)81-70(53)42-47)62-39-35-48(43-71(62)82-72)76-60-26-11-7-22-56(60)74(57-23-8-12-27-61(57)76)46-33-37-52-50-19-14-16-30-66(50)80(3,4)68(52)41-46/h5-44H,1-4H3.
What are the key properties of 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene?
5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene has a molecular weight of 1077.43 g/mol, XLogP of 23.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,18-bis[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-8,21-dithiahexacyclo[11.10.1.02,7.09,24.014,22.015,20]tetracosa-1(23),2(7),3,5,9,11,13(24),14(22),15(20),16,18-undecaene is sourced from PubChem (CID 59182450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).