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

C55H36S — CID 130189750

IUPAC3,3-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
SMILESCC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4cccc(-c5ccc6ccccc6c5)c4)c4ccccc34)cc3sc4c5ccccc5ccc4c3c21
InChIInChI=1S/C55H36S/c1-55(2)47-25-12-11-24-44(47)51-46(32-48-52(53(51)55)45-29-28-34-15-5-6-19-39(34)54(45)56-48)50-42-22-9-7-20-40(42)49(41-21-8-10-23-43(41)50)38-18-13-17-36(31-38)37-27-26-33-14-3-4-16-35(33)30-37/h3-32H,1-2H3
InChIKeyQZJJOYORMHHZKW-UHFFFAOYSA-N
MW728.96 g/mol
LogP15.97
Rot. Bonds3

About 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

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 (PubChem CID 130189750) has the molecular formula C55H36S and a molecular weight of 728.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-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
PubChem CID130189750
Molecular FormulaC55H36S
Molecular Weight728.96 g/mol
Exact Mass728.25
IUPAC Name3,3-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
SMILESCC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4cccc(-c5ccc6ccccc6c5)c4)c4ccccc34)cc3sc4c5ccccc5ccc4c3c21
InChIInChI=1S/C55H36S/c1-55(2)47-25-12-11-24-44(47)51-46(32-48-52(53(51)55)45-29-28-34-15-5-6-19-39(34)54(45)56-48)50-42-22-9-7-20-40(42)49(41-21-8-10-23-43(41)50)38-18-13-17-36(31-38)37-27-26-33-14-3-4-16-35(33)30-37/h3-32H,1-2H3
InChIKeyQZJJOYORMHHZKW-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-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 with MolForge

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Related Compounds

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
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
3,3-dimethyl-11-[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),4,6,8,11,15(24),16,18,20,22-undecaene;3,3-dimethyl-12-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-14-thiahexacyclo[11.11.0.02,10.04,9.015,24.016,21]tetracosa-1,4,6,8,10,12,15(24),16,18,20,22-undecaene;9,9-dimethyl-12-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.017,22]tetracosa-1(13),2(10),3,5,7,11,15,17,19,21,23-undecaene;22,22-dimethyl-14-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-12-thiahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
CID 159829084
3,3-dimethyl-19-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130186013
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-5-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]benzo[c]fluorene
CID 163434159
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 130189754
9-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118503751
3,3-dimethyl-7-[10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4(9),5,7,11,14(23),15,17,19,21-undecaene
CID 130189757
9,9-dimethyl-11-[10-(3-naphthalen-2-ylphenyl)-2,3-dihydroanthracen-9-yl]-15-thiahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 164704355
14,14-dimethyl-8-naphthalen-2-ylpentacyclo[11.7.1.02,7.09,21.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 140800333
16,16-dimethyl-20-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-3-thiahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaene
CID 167022334

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4cccc(-c5ccc6ccccc6c5)c4)c4ccccc34)cc3sc4c5ccccc5ccc4c3c21.
What is the InChIKey of 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?
The InChIKey is QZJJOYORMHHZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36S/c1-55(2)47-25-12-11-24-44(47)51-46(32-48-52(53(51)55)45-29-28-34-15-5-6-19-39(34)54(45)56-48)50-42-22-9-7-20-40(42)49(41-21-8-10-23-43(41)50)38-18-13-17-36(31-38)37-27-26-33-14-3-4-16-35(33)30-37/h3-32H,1-2H3.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 130189750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).