18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene

C64H44S — CID 130190031

IUPAC18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
SMILESCC1(C)c2ccc(-c3cccc4c3sc3cc5c(cc34)-c3c(ccc4ccccc34)C5(C)C)cc2-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc21
InChIInChI=1S/C64H44S/c1-63(2)54-31-29-39(43-24-14-26-50-52-35-53-57(36-58(52)65-62(43)50)64(3,4)55-32-28-38-16-6-8-19-42(38)61(53)55)33-51(54)44-30-27-40(34-56(44)63)59-46-20-9-11-22-48(46)60(49-23-12-10-21-47(49)59)45-25-13-17-37-15-5-7-18-41(37)45/h5-36H,1-4H3
InChIKeyZLUZHOFDXJAFOJ-UHFFFAOYSA-N
MW845.12 g/mol
LogP18.28
Rot. Bonds3

About 18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene

18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene (PubChem CID 130190031) has the molecular formula C64H44S and a molecular weight of 845.12 g/mol. Its IUPAC name is 18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene.

Molecular Properties

Compound Name18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
PubChem CID130190031
Molecular FormulaC64H44S
Molecular Weight845.12 g/mol
Exact Mass844.32
IUPAC Name18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene
SMILESCC1(C)c2ccc(-c3cccc4c3sc3cc5c(cc34)-c3c(ccc4ccccc34)C5(C)C)cc2-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc21
InChIInChI=1S/C64H44S/c1-63(2)54-31-29-39(43-24-14-26-50-52-35-53-57(36-58(52)65-62(43)50)64(3,4)55-32-28-38-16-6-8-19-42(38)61(53)55)33-51(54)44-30-27-40(34-56(44)63)59-46-20-9-11-22-48(46)60(49-23-12-10-21-47(49)59)45-25-13-17-37-15-5-7-18-41(37)45/h5-36H,1-4H3
InChIKeyZLUZHOFDXJAFOJ-UHFFFAOYSA-N
XLogP18.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.12
LogP ≤ 518.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene with MolForge

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Related Compounds

6-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-3,24-dithiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14,16,18,20,22-undecaene
CID 130191064
8-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,1-b][1]benzothiole
CID 122426698
17-[9,9-dimethyl-7-(10-phenylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-15-thiahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16(21),17,19,23-undecaene
CID 130190015
16,16-dimethyl-7-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(24),2(11),3,5(10),6,8,13,15(23),17,19,21-undecaene
CID 130186080
7,7-dimethyl-10-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]benzo[c]fluorene
CID 162108873
20-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-16,16-dimethyl-10-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 163604832
11-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-3,3-dimethyl-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4,6,8,11,15(24),16,18,20,22-undecaene
CID 130190039
4-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-7,7-dimethylbenzo[c]fluorene
CID 159232925
3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene
CID 159143785
4-[10-(9,9-dimethylfluoren-2-yl)-3-naphthalen-1-ylanthracen-9-yl]dibenzothiophene
CID 59196128
7,7-dimethyl-10-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 140724252
9,9-dimethyl-5-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-24-thiahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(23),15,17,19,21-undecaene
CID 130189917

Frequently Asked Questions

What is the IUPAC name of 18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene?
The IUPAC name of 18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene (CID 130190031) is 18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene.
What is the SMILES notation for 18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene?
The canonical SMILES for 18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene is CC1(C)c2ccc(-c3cccc4c3sc3cc5c(cc34)-c3c(ccc4ccccc34)C5(C)C)cc2-c2ccc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)cc21.
What is the InChIKey of 18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene?
The InChIKey is ZLUZHOFDXJAFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44S/c1-63(2)54-31-29-39(43-24-14-26-50-52-35-53-57(36-58(52)65-62(43)50)64(3,4)55-32-28-38-16-6-8-19-42(38)61(53)55)33-51(54)44-30-27-40(34-56(44)63)59-46-20-9-11-22-48(46)60(49-23-12-10-21-47(49)59)45-25-13-17-37-15-5-7-18-41(37)45/h5-36H,1-4H3.
What are the key properties of 18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene?
18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene has a molecular weight of 845.12 g/mol, XLogP of 18.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-3-yl]-12,12-dimethyl-16-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17(22),18,20,23-undecaene is sourced from PubChem (CID 130190031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).