3,3-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene;9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16,16-dimethyl-14-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;24,24-dimethyl-5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20,22-undecaene

C220H144S4 — CID 159292854

About 3,3-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene;9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16,16-dimethyl-14-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;24,24-dimethyl-5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20,22-undecaene

3,3-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene;9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16,16-dimethyl-14-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;24,24-dimethyl-5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20,22-undecaene (PubChem CID 159292854) has the molecular formula C220H144S4 and a molecular weight of 2915.84 g/mol. Its IUPAC name is 3,3-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene;9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16,16-dimethyl-14-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;24,24-dimethyl-5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 3,3-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene;9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16,16-dimethyl-14-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;24,24-dimethyl-5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20,22-undecaene
• PubChem CID: 159292854
• Molecular Formula: C220H144S4
• Molecular Weight: 2915.84 g/mol
• Exact Mass: 2913.02
• IUPAC Name: 3,3-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene;9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16,16-dimethyl-14-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;24,24-dimethyl-5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20,22-undecaene
• SMILES: CC1(C)c2cc3ccccc3cc2-c2ccc3sc4ccc(-c5cccc(-c6c7ccccc7c(-c7ccc8ccccc8c7)c7ccccc67)c5)cc4c3c21.CC1(C)c2ccccc2-c2c1c(-c1ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc1)cc1sc3c4ccccc4ccc3c21.CC1(C)c2ccccc2-c2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc3)c3c(sc4c5ccccc5ccc43)c21.CC1(C)c2ccccc2-c2cc3c(sc4cc5ccccc5cc43)c(-c3ccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc3)c21
• InChI: InChI=1S/4C55H36S/c1-55(2)48-22-12-11-17-40(48)47-32-46(51-45-30-29-34-14-5-6-16-39(34)53(45)56-54(51)52(47)55)35-24-26-36(27-25-35)49-41-18-7-9-20-43(41)50(44-21-10-8-19-42(44)49)38-28-23-33-13-3-4-15-37(33)31-38;1-55(2)47-22-12-11-21-44(47)52-51-45-30-29-34-14-5-6-16-39(34)54(45)56-48(51)32-46(53(52)55)35-24-26-36(27-25-35)49-40-17-7-9-19-42(40)50(43-20-10-8-18-41(43)49)38-28-23-33-13-3-4-15-37(33)31-38;1-55(2)48-22-12-11-17-40(48)46-32-47-45-30-37-15-5-6-16-38(37)31-49(45)56-54(47)52(53(46)55)35-26-24-34(25-27-35)50-41-18-7-9-20-43(41)51(44-21-10-8-19-42(44)50)39-28-23-33-13-3-4-14-36(33)29-39;1-55(2)48-32-37-15-6-5-14-36(37)30-46(48)45-25-27-50-53(54(45)55)47-31-38(24-26-49(47)56-50)35-16-11-17-39(29-35)51-41-18-7-9-20-43(41)52(44-21-10-8-19-42(44)51)40-23-22-33-12-3-4-13-34(33)28-40/h4*3-32H,1-2H3
• InChIKey: LAINYMPSPJLSQP-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-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene;9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16,16-dimethyl-14-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;24,24-dimethyl-5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20,22-undecaene?

The IUPAC name of 3,3-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene;9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16,16-dimethyl-14-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;24,24-dimethyl-5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20,22-undecaene (CID 159292854) is 3,3-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene;9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16,16-dimethyl-14-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;24,24-dimethyl-5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20,22-undecaene.

What is the SMILES notation for 3,3-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene;9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16,16-dimethyl-14-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;24,24-dimethyl-5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20,22-undecaene?

The canonical SMILES for 3,3-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene;9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16,16-dimethyl-14-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;24,24-dimethyl-5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20,22-undecaene is CC1(C)c2cc3ccccc3cc2-c2ccc3sc4ccc(-c5cccc(-c6c7ccccc7c(-c7ccc8ccccc8c7)c7ccccc67)c5)cc4c3c21.CC1(C)c2ccccc2-c2c1c(-c1ccc(-c3c4ccccc4c(-c4ccc5ccccc5c4)c4ccccc34)cc1)cc1sc3c4ccccc4ccc3c21.CC1(C)c2ccccc2-c2cc(-c3ccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc3)c3c(sc4c5ccccc5ccc43)c21.CC1(C)c2ccccc2-c2cc3c(sc4cc5ccccc5cc43)c(-c3ccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cc3)c21.

What is the InChIKey of 3,3-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene;9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16,16-dimethyl-14-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;24,24-dimethyl-5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20,22-undecaene?

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

What are the key properties of 3,3-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene;9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16,16-dimethyl-14-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;24,24-dimethyl-5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20,22-undecaene?

3,3-dimethyl-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene;9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16,16-dimethyl-14-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;24,24-dimethyl-5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20,22-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-12-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene;9,9-dimethyl-11-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-14-thiahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;16,16-dimethyl-14-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-thiahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,10,13,15(23),17,19,21-undecaene;24,24-dimethyl-5-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.014,23.016,21]tetracosa-1(13),2(10),3(8),4,6,11,14,16,18,20,22-undecaene is sourced from PubChem (CID 159292854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).