3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene

C55H36S — CID 130189871

IUPAC3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene
SMILESCC1(C)c2cc(-c3cccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c3)ccc2-c2ccc3sc4c5ccccc5ccc4c3c21
InChIInChI=1S/C55H36S/c1-55(2)48-32-37(25-26-41(48)46-28-29-49-52(53(46)55)47-27-24-34-13-5-6-17-40(34)54(47)56-49)36-15-11-16-38(31-36)50-42-18-7-9-20-44(42)51(45-21-10-8-19-43(45)50)39-23-22-33-12-3-4-14-35(33)30-39/h3-32H,1-2H3
InChIKeyPZIHMJZXEQALLP-UHFFFAOYSA-N
MW728.96 g/mol
LogP15.97
Rot. Bonds3

About 3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene

3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene (PubChem CID 130189871) has the molecular formula C55H36S and a molecular weight of 728.96 g/mol. Its IUPAC name is 3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene.

Molecular Properties

Compound Name3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene
PubChem CID130189871
Molecular FormulaC55H36S
Molecular Weight728.96 g/mol
Exact Mass728.25
IUPAC Name3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene
SMILESCC1(C)c2cc(-c3cccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c3)ccc2-c2ccc3sc4c5ccccc5ccc4c3c21
InChIInChI=1S/C55H36S/c1-55(2)48-32-37(25-26-41(48)46-28-29-49-52(53(46)55)47-27-24-34-13-5-6-17-40(34)54(47)56-49)36-15-11-16-38(31-36)50-42-18-7-9-20-44(42)51(45-21-10-8-19-43(45)50)39-23-22-33-12-3-4-14-35(33)30-39/h3-32H,1-2H3
InChIKeyPZIHMJZXEQALLP-UHFFFAOYSA-N
XLogP15.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.96
LogP ≤ 515.97
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-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene with MolForge

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Related Compounds

12,12-dimethyl-10-(10-naphthalen-2-ylanthracen-9-yl)fluoreno[2,1-b][1]benzothiole
CID 122415734
15,15-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-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 130189943
3,3-dimethyl-11-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]-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 130189750
12,12-dimethyl-2-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]fluoreno[1,2-b][1]benzothiole
CID 122426915
15,15-dimethyl-18-(10-naphthalen-1-ylanthracen-9-yl)-12-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 130189691
3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene;9,9-dimethyl-5-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene;9,9-dimethyl-5-[10-(6-phenylnaphthalen-2-yl)anthracen-9-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;22,22-dimethyl-18-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-12-thiahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16(21),17,19-undecaene
CID 161408790
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
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
9,9-dimethyl-6-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene;15,15-dimethyl-18-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-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;16,16-dimethyl-19-[6-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-2-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17(22),18,20-undecaene
CID 160751828
11,11-dimethyl-9-naphthalen-2-ylbenzo[a]fluorene
CID 144938907
16,16-dimethyl-20-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 140934967
2-[10-(11,11-dimethylbenzo[a]fluoren-9-yl)anthracen-9-yl]dibenzothiophene
CID 122425798

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene?
The IUPAC name of 3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene (CID 130189871) is 3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene.
What is the SMILES notation for 3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene?
The canonical SMILES for 3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene is CC1(C)c2cc(-c3cccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c3)ccc2-c2ccc3sc4c5ccccc5ccc4c3c21.
What is the InChIKey of 3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene?
The InChIKey is PZIHMJZXEQALLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36S/c1-55(2)48-32-37(25-26-41(48)46-28-29-49-52(53(46)55)47-27-24-34-13-5-6-17-40(34)54(47)56-49)36-15-11-16-38(31-36)50-42-18-7-9-20-44(42)51(45-21-10-8-19-43(45)50)39-23-22-33-12-3-4-14-35(33)30-39/h3-32H,1-2H3.
What are the key properties of 3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene?
3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene has a molecular weight of 728.96 g/mol, XLogP of 15.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-6-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1(13),2(10),4(9),5,7,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 130189871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).