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

C220H144S4 — CID 159829084

About 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

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 (PubChem CID 159829084) has the molecular formula C220H144S4 and a molecular weight of 2915.84 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 159829084
• Molecular Formula: C220H144S4
• Molecular Weight: 2915.84 g/mol
• Exact Mass: 2913.02
• IUPAC Name: 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
• SMILES: CC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc34)cc3sc4c5ccccc5ccc4c3c21.CC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(-c3ccc4cc(-c5ccccc5)ccc4c3)c3ccccc13)c1sc3cc4ccccc4cc3c21.CC1(C)c2ccccc2-c2c1cc1c(sc3ccc4ccccc4c31)c2-c1c2ccccc2c(-c2ccc3cc(-c4ccccc4)ccc3c2)c2ccccc12.CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc34)c3sc4c5ccccc5ccc4c3c21
• InChI: InChI=1S/4C55H36S/c1-55(2)48-23-13-12-18-40(48)46-32-47(54-51(52(46)55)45-29-28-34-16-6-7-17-39(34)53(45)56-54)50-43-21-10-8-19-41(43)49(42-20-9-11-22-44(42)50)38-27-26-36-30-35(24-25-37(36)31-38)33-14-4-3-5-15-33;1-55(2)47-23-13-12-22-44(47)52-48(55)32-46(54-53(52)45-30-34-16-6-7-17-35(34)31-49(45)56-54)51-42-20-10-8-18-40(42)50(41-19-9-11-21-43(41)51)39-27-26-37-28-36(24-25-38(37)29-39)33-14-4-3-5-15-33;1-55(2)46-23-13-12-22-44(46)52-47(55)32-45-50-39-17-7-6-16-34(39)28-29-48(50)56-54(45)53(52)51-42-20-10-8-18-40(42)49(41-19-9-11-21-43(41)51)38-27-26-36-30-35(24-25-37(36)31-38)33-14-4-3-5-15-33;1-55(2)47-23-13-12-22-44(47)51-46(32-48-52(53(51)55)45-29-28-34-16-6-7-17-39(34)54(45)56-48)50-42-20-10-8-18-40(42)49(41-19-9-11-21-43(41)50)38-27-26-36-30-35(24-25-37(36)31-38)33-14-4-3-5-15-33/h4*3-32H,1-2H3
• InChIKey: NNFNKAZKZMHDKN-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-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1(C)c2ccccc2-c2c(-c3c4ccccc4c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc34)cc3sc4c5ccccc5ccc4c3c21.CC1(C)c2ccccc2-c2c1cc(-c1c3ccccc3c(-c3ccc4cc(-c5ccccc5)ccc4c3)c3ccccc13)c1sc3cc4ccccc4cc3c21.CC1(C)c2ccccc2-c2c1cc1c(sc3ccc4ccccc4c31)c2-c1c2ccccc2c(-c2ccc3cc(-c4ccccc4)ccc3c2)c2ccccc12.CC1(C)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc5cc(-c6ccccc6)ccc5c4)c4ccccc34)c3sc4c5ccccc5ccc4c3c21.

What is the InChIKey of 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?

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

What are the key properties of 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?

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 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-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 is sourced from PubChem (CID 159829084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).