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

C220H144S4 — CID 161408790

About 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

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 (PubChem CID 161408790) has the molecular formula C220H144S4 and a molecular weight of 2915.84 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 161408790
• Molecular Formula: C220H144S4
• Molecular Weight: 2915.84 g/mol
• Exact Mass: 2913.02
• IUPAC Name: 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
• SMILES: CC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc34)cc2-c2c1ccc1c2sc2ccc3ccccc3c21.CC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc34)cc2-c2c1ccc1sc3c4ccccc4ccc3c21.CC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc34)cc2-c2cc3sc4c5ccccc5ccc4c3cc21.CC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc34)cc2-c2ccc3sc4c5ccccc5ccc4c3c21
• InChI: InChI=1S/4C55H36S/c1-55(2)47-27-24-39(32-46(47)53-48(55)28-26-45-52-40-15-7-6-14-34(40)25-29-49(52)56-54(45)53)51-43-18-10-8-16-41(43)50(42-17-9-11-19-44(42)51)38-23-22-36-30-35(20-21-37(36)31-38)33-12-4-3-5-13-33;1-55(2)48-28-25-39(32-47(48)45-27-29-49-52(53(45)55)46-26-24-34-14-6-7-15-40(34)54(46)56-49)51-43-18-10-8-16-41(43)50(42-17-9-11-19-44(42)51)38-23-22-36-30-35(20-21-37(36)31-38)33-12-4-3-5-13-33;1-55(2)49-27-25-39(30-46(49)47-32-51-48(31-50(47)55)45-26-24-34-14-6-7-15-40(34)54(45)56-51)53-43-18-10-8-16-41(43)52(42-17-9-11-19-44(42)53)38-23-22-36-28-35(20-21-37(36)29-38)33-12-4-3-5-13-33;1-55(2)47-27-25-39(32-46(47)52-48(55)28-29-49-53(52)45-26-24-34-14-6-7-15-40(34)54(45)56-49)51-43-18-10-8-16-41(43)50(42-17-9-11-19-44(42)51)38-23-22-36-30-35(20-21-37(36)31-38)33-12-4-3-5-13-33/h4*3-32H,1-2H3
• InChIKey: VVEVJJQROCEGIE-UHFFFAOYSA-N
• XLogP: 63.90
• TPSA: 0.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 224
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2915.84
LogP ≤ 5	63.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc34)cc2-c2c1ccc1c2sc2ccc3ccccc3c21.CC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc34)cc2-c2c1ccc1sc3c4ccccc4ccc3c21.CC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc34)cc2-c2cc3sc4c5ccccc5ccc4c3cc21.CC1(C)c2ccc(-c3c4ccccc4c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc34)cc2-c2ccc3sc4c5ccccc5ccc4c3c21.

What is the InChIKey of 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?

The InChIKey is VVEVJJQROCEGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/4C55H36S/c1-55(2)47-27-24-39(32-46(47)53-48(55)28-26-45-52-40-15-7-6-14-34(40)25-29-49(52)56-54(45)53)51-43-18-10-8-16-41(43)50(42-17-9-11-19-44(42)51)38-23-22-36-30-35(20-21-37(36)31-38)33-12-4-3-5-13-33;1-55(2)48-28-25-39(32-47(48)45-27-29-49-52(53(45)55)46-26-24-34-14-6-7-15-40(34)54(46)56-49)51-43-18-10-8-16-41(43)50(42-17-9-11-19-44(42)51)38-23-22-36-30-35(20-21-37(36)31-38)33-12-4-3-5-13-33;1-55(2)49-27-25-39(30-46(49)47-32-51-48(31-50(47)55)45-26-24-34-14-6-7-15-40(34)54(45)56-51)53-43-18-10-8-16-41(43)52(42-17-9-11-19-44(42)53)38-23-22-36-28-35(20-21-37(36)29-38)33-12-4-3-5-13-33;1-55(2)47-27-25-39(32-46(47)52-48(55)28-29-49-53(52)45-26-24-34-14-6-7-15-40(34)54(45)56-49)51-43-18-10-8-16-41(43)50(42-17-9-11-19-44(42)51)38-23-22-36-30-35(20-21-37(36)31-38)33-12-4-3-5-13-33/h4*3-32H,1-2H3.

What are the key properties of 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?

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 has a molecular weight of 2915.84 g/mol, XLogP of 63.90, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 161408790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).