3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene

C55H38S — CID 164704366

IUPAC3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccc(-c3c4ccccc4c(C4=CC=C5C=C(c6ccccc6)C=CC5C4)c4ccccc34)cc2-c2ccc3cc4c(cc3c21)sc1ccccc14
InChIInChI=1S/C55H38S/c1-55(2)49-27-25-39(31-47(49)45-26-24-37-30-48-40-14-10-11-19-50(40)56-51(48)32-46(37)54(45)55)53-43-17-8-6-15-41(43)52(42-16-7-9-18-44(42)53)38-23-22-35-28-34(20-21-36(35)29-38)33-12-4-3-5-13-33/h3-28,30-32,36H,29H2,1-2H3
InChIKeyJCGLJSPWKOBDQG-UHFFFAOYSA-N
MW730.98 g/mol
LogP15.47
Rot. Bonds3

About 3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene

3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene (PubChem CID 164704366) has the molecular formula C55H38S and a molecular weight of 730.98 g/mol. Its IUPAC name is 3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
PubChem CID164704366
Molecular FormulaC55H38S
Molecular Weight730.98 g/mol
Exact Mass730.27
IUPAC Name3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
SMILESCC1(C)c2ccc(-c3c4ccccc4c(C4=CC=C5C=C(c6ccccc6)C=CC5C4)c4ccccc34)cc2-c2ccc3cc4c(cc3c21)sc1ccccc14
InChIInChI=1S/C55H38S/c1-55(2)49-27-25-39(31-47(49)45-26-24-37-30-48-40-14-10-11-19-50(40)56-51(48)32-46(37)54(45)55)53-43-17-8-6-15-41(43)52(42-16-7-9-18-44(42)53)38-23-22-35-28-34(20-21-36(35)29-38)33-12-4-3-5-13-33/h3-28,30-32,36H,29H2,1-2H3
InChIKeyJCGLJSPWKOBDQG-UHFFFAOYSA-N
XLogP15.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.98
LogP ≤ 515.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene with MolForge

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Related Compounds

3,3-dimethyl-7-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene
CID 130213358
15,15-dimethyl-19-[4-(10-phenylanthracen-9-yl)phenyl]-3-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16(21),17,19,23-undecaene
CID 130212177
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene
CID 122425798
23,23-dimethyl-19-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-3-thiahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene
CID 164704393
5-[3-[10-(1,7,8,8a-tetrahydronaphthalen-2-yl)anthracen-9-yl]phenyl]-9,9-dimethyl-16-thiahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,7,11,13,15(23),17,19,21-decaene
CID 163559245
7-[4-[4-[10-(3,3-dimethyl-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaen-7-yl)anthracen-9-yl]cyclohexa-1,3-dien-1-yl]phenyl]-23,23-dimethyl-19-[10-[(3Z,6E,8Z)-6-methyl-5-methylidenedeca-1,3,6,8-tetraen-2-yl]anthracen-9-yl]-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3(8),4,6,11,14,16(24),17(22),18,20-undecaene
CID 130226074
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
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
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
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
22,22-dimethyl-18-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]-9-thiahexacyclo[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 164704374
7-[10-(9,9-dimethylfluoren-3-yl)anthracen-9-yl]-3,16-dithiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),17,19,21-undecaene
CID 130214065

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
The IUPAC name of 3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene (CID 164704366) is 3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
The canonical SMILES for 3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene is CC1(C)c2ccc(-c3c4ccccc4c(C4=CC=C5C=C(c6ccccc6)C=CC5C4)c4ccccc34)cc2-c2ccc3cc4c(cc3c21)sc1ccccc14.
What is the InChIKey of 3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
The InChIKey is JCGLJSPWKOBDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38S/c1-55(2)49-27-25-39(31-47(49)45-26-24-37-30-48-40-14-10-11-19-50(40)56-51(48)32-46(37)54(45)55)53-43-17-8-6-15-41(43)52(42-16-7-9-18-44(42)53)38-23-22-35-28-34(20-21-36(35)29-38)33-12-4-3-5-13-33/h3-28,30-32,36H,29H2,1-2H3.
What are the key properties of 3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene?
3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene has a molecular weight of 730.98 g/mol, XLogP of 15.47, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-[10-(6-phenyl-1,8a-dihydronaphthalen-2-yl)anthracen-9-yl]-22-thiahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4(9),5,7,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 164704366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).