22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene

C59H38S — CID 130213425

IUPAC22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
SMILESCC1(C)c2ccc(-c3ccc4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4c3)cc2-c2cc3cc4sc5ccccc5c4cc3cc21
InChIInChI=1S/C59H38S/c1-59(2)53-27-26-39(30-50(53)51-31-42-34-56-52(32-41(42)33-54(51)59)44-15-9-10-21-55(44)60-56)37-22-23-38-29-40(25-24-36(38)28-37)57-46-16-5-7-18-48(46)58(49-19-8-6-17-47(49)57)45-20-11-13-35-12-3-4-14-43(35)45/h3-34H,1-2H3
InChIKeyNGGMHZJRXPOSLS-UHFFFAOYSA-N
MW779.02 g/mol
LogP17.13
Rot. Bonds3

About 22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene

22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene (PubChem CID 130213425) has the molecular formula C59H38S and a molecular weight of 779.02 g/mol. Its IUPAC name is 22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene.

Molecular Properties

Compound Name22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
PubChem CID130213425
Molecular FormulaC59H38S
Molecular Weight779.02 g/mol
Exact Mass778.27
IUPAC Name22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
SMILESCC1(C)c2ccc(-c3ccc4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4c3)cc2-c2cc3cc4sc5ccccc5c4cc3cc21
InChIInChI=1S/C59H38S/c1-59(2)53-27-26-39(30-50(53)51-31-42-34-56-52(32-41(42)33-54(51)59)44-15-9-10-21-55(44)60-56)37-22-23-38-29-40(25-24-36(38)28-37)57-46-16-5-7-18-48(46)58(49-19-8-6-17-47(49)57)45-20-11-13-35-12-3-4-14-43(35)45/h3-34H,1-2H3
InChIKeyNGGMHZJRXPOSLS-UHFFFAOYSA-N
XLogP17.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.02
LogP ≤ 517.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene with MolForge

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Related Compounds

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
3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]naphtho[2,3-b][1]benzothiole
CID 122425788
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
22,22-dimethyl-18-[4-(10-naphthalen-2-yl-2,3-dihydroanthracen-9-yl)phenyl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene
CID 163494516
4-[10-(11,11-dimethylbenzo[b]fluoren-3-yl)anthracen-9-yl]dibenzothiophene;11,11-dimethyl-3-[4-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene;11,11-dimethyl-3-[4-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
CID 160549896
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
3-[9,9-dimethyl-7-(10-naphthalen-1-ylanthracen-9-yl)fluoren-2-yl]-11,11-dimethylbenzo[b]fluorene
CID 159143785
11,11-dimethyl-3-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[b]fluorene
CID 140724986
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
9,9-dimethyl-6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3(8),4,6,11,13,15(23),17,19,21-undecaene
CID 130212205
11,11-dimethyl-3-[4-[10-(2-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]benzo[b]fluorene
CID 140724676
4-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]benzo[a]anthracene;4-[10-[3-(11,11-dimethylbenzo[b]fluoren-3-yl)phenyl]anthracen-9-yl]dibenzothiophene;11,11-dimethyl-3-[3-(10-phenanthren-3-ylanthracen-9-yl)phenyl]benzo[b]fluorene
CID 158461612

Frequently Asked Questions

What is the IUPAC name of 22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene?
The IUPAC name of 22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene (CID 130213425) is 22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene.
What is the SMILES notation for 22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene?
The canonical SMILES for 22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene is CC1(C)c2ccc(-c3ccc4cc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)ccc4c3)cc2-c2cc3cc4sc5ccccc5c4cc3cc21.
What is the InChIKey of 22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene?
The InChIKey is NGGMHZJRXPOSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38S/c1-59(2)53-27-26-39(30-50(53)51-31-42-34-56-52(32-41(42)33-54(51)59)44-15-9-10-21-55(44)60-56)37-22-23-38-29-40(25-24-36(38)28-37)57-46-16-5-7-18-48(46)58(49-19-8-6-17-47(49)57)45-20-11-13-35-12-3-4-14-43(35)45/h3-34H,1-2H3.
What are the key properties of 22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene?
22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene has a molecular weight of 779.02 g/mol, XLogP of 17.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 22,22-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-10-thiahexacyclo[11.11.0.03,11.04,9.015,23.016,21]tetracosa-1,3(11),4,6,8,12,14,16(21),17,19,23-undecaene is sourced from PubChem (CID 130213425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).