21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene

C49H34S — CID 130212059

IUPAC21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2-c2c1ccc1c2ccc2sc3c(c21)CCC=C3
InChIInChI=1S/C49H34S/c1-49(2)41-25-23-38-37(24-26-44-48(38)40-17-9-10-18-43(40)50-44)47(41)39-22-21-32(28-42(39)49)46-35-15-7-5-13-33(35)45(34-14-6-8-16-36(34)46)31-20-19-29-11-3-4-12-30(29)27-31/h3-8,10-16,18-28H,9,17H2,1-2H3
InChIKeyZLOKLMXJMVKRAX-UHFFFAOYSA-N
MW654.88 g/mol
LogP14.11
Rot. Bonds2

About 21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene

21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene (PubChem CID 130212059) has the molecular formula C49H34S and a molecular weight of 654.88 g/mol. Its IUPAC name is 21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene.

Molecular Properties

Compound Name21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene
PubChem CID130212059
Molecular FormulaC49H34S
Molecular Weight654.88 g/mol
Exact Mass654.24
IUPAC Name21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene
SMILESCC1(C)c2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2-c2c1ccc1c2ccc2sc3c(c21)CCC=C3
InChIInChI=1S/C49H34S/c1-49(2)41-25-23-38-37(24-26-44-48(38)40-17-9-10-18-43(40)50-44)47(41)39-22-21-32(28-42(39)49)46-35-15-7-5-13-33(35)45(34-14-6-8-16-36(34)46)31-20-19-29-11-3-4-12-30(29)27-31/h3-8,10-16,18-28H,9,17H2,1-2H3
InChIKeyZLOKLMXJMVKRAX-UHFFFAOYSA-N
XLogP14.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.88
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene with MolForge

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Related Compounds

9-(9,10-dinaphthalen-2-ylanthracen-2-yl)-7,7-dimethylbenzo[c]fluorene
CID 58323017
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
18-[9,9-dimethyl-6-(10-naphthalen-2-ylanthracen-9-yl)fluoren-2-yl]-9,22-dithiahexacyclo[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 130214147
7,7-dimethyl-9-naphthalen-2-yl-4-[10-(3-phenylphenyl)anthracen-9-yl]benzo[c]fluorene
CID 163838484
6-[10-(7,8-dihydronaphthalen-2-yl)anthracen-9-yl]-9,9,17-trimethyl-16-[(Z)-prop-1-enyl]-18-thiapentacyclo[11.7.0.02,10.03,8.015,19]icosa-1(20),2(10),3(8),4,6,11,13,15(19),16-nonaene
CID 130212066
9,9-dimethyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-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 130189791
12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole
CID 122415734
9,9-dimethyl-6-[10-(7-phenylnaphthalen-2-yl)anthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14(22),16,18,20,23-undecaene
CID 130226253
9-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)-2-naphthalen-2-ylanthracen-9-yl]-11,11-dimethylbenzo[a]fluorene;2-[10-(11,11-dimethylbenzo[b]fluoren-2-yl)-2-naphthalen-2-ylanthracen-9-yl]-11,11-dimethylbenzo[b]fluorene;9-[10-(7,7-dimethylbenzo[g]fluoren-9-yl)-2-naphthalen-2-ylanthracen-9-yl]-7,7-dimethylbenzo[c]fluorene;9-(9,10-dinaphthalen-2-ylanthracen-2-yl)-11,11-dimethylbenzo[a]fluorene
CID 158851609
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
9,9,21,21-tetramethyl-6,18-bis(10-phenylanthracen-9-yl)hexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene
CID 59182575
2-(9,9-dimethylfluoren-2-yl)-9-(9,9-dimethylfluoren-4-yl)-10-naphthalen-2-ylanthracene
CID 59195049

Frequently Asked Questions

What is the IUPAC name of 21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene?
The IUPAC name of 21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene (CID 130212059) is 21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene.
What is the SMILES notation for 21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene?
The canonical SMILES for 21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene is CC1(C)c2cc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)ccc2-c2c1ccc1c2ccc2sc3c(c21)CCC=C3.
What is the InChIKey of 21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene?
The InChIKey is ZLOKLMXJMVKRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34S/c1-49(2)41-25-23-38-37(24-26-44-48(38)40-17-9-10-18-43(40)50-44)47(41)39-22-21-32(28-42(39)49)46-35-15-7-5-13-33(35)45(34-14-6-8-16-36(34)46)31-20-19-29-11-3-4-12-30(29)27-31/h3-8,10-16,18-28H,9,17H2,1-2H3.
What are the key properties of 21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene?
21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene has a molecular weight of 654.88 g/mol, XLogP of 14.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 21,21-dimethyl-18-(10-naphthalen-2-ylanthracen-9-yl)-9-thiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),6,11,14(22),15(20),16,18,23-decaene is sourced from PubChem (CID 130212059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).