9,9-dimethyl-16-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;3,3-dimethyl-16-[3-(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;16,16-dimethyl-8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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

C165H108OS2 — CID 159858811

About 9,9-dimethyl-16-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;3,3-dimethyl-16-[3-(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;16,16-dimethyl-8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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

9,9-dimethyl-16-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;3,3-dimethyl-16-[3-(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;16,16-dimethyl-8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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 (PubChem CID 159858811) has the molecular formula C165H108OS2 and a molecular weight of 2170.81 g/mol. Its IUPAC name is 9,9-dimethyl-16-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;3,3-dimethyl-16-[3-(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;16,16-dimethyl-8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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.

Molecular Properties

• Compound Name: 9,9-dimethyl-16-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;3,3-dimethyl-16-[3-(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;16,16-dimethyl-8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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
• PubChem CID: 159858811
• Molecular Formula: C165H108OS2
• Molecular Weight: 2170.81 g/mol
• Exact Mass: 2168.78
• IUPAC Name: 9,9-dimethyl-16-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;3,3-dimethyl-16-[3-(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;16,16-dimethyl-8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2oc2c3ccccc3c(-c3cccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c3)cc12.CC1(C)c2ccccc2-c2cc3c(cc21)sc1c2cc(-c4cccc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)c4)ccc2ccc31.CC1(C)c2ccccc2-c2ccc3c(sc4c5ccccc5c(-c5cccc(-c6c7ccccc7c(-c7ccc8ccccc8c7)c7ccccc67)c5)cc34)c21
• InChI: InChI=1S/C55H36O.2C55H36S/c1-55(2)48-25-12-11-24-45(48)52-49(55)29-28-44-47-32-46(38-18-5-10-23-43(38)53(47)56-54(44)52)35-16-13-17-36(31-35)50-39-19-6-8-21-41(39)51(42-22-9-7-20-40(42)50)37-27-26-33-14-3-4-15-34(33)30-37;1-55(2)49-25-12-11-19-39(49)44-28-29-46-48-32-47(38-18-5-10-24-45(38)53(48)56-54(46)52(44)55)35-16-13-17-36(31-35)50-40-20-6-8-22-42(40)51(43-23-9-7-21-41(43)50)37-27-26-33-14-3-4-15-34(33)30-37;1-55(2)49-21-10-9-16-40(49)47-31-48-45-27-26-34-23-24-37(30-46(34)54(45)56-51(48)32-50(47)55)36-14-11-15-38(29-36)52-41-17-5-7-19-43(41)53(44-20-8-6-18-42(44)52)39-25-22-33-12-3-4-13-35(33)28-39/h3*3-32H,1-2H3
• InChIKey: NQWJJJHUZBWPGB-UHFFFAOYSA-N
• XLogP: 47.46
• TPSA: 13.14 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2170.81
LogP ≤ 5	47.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-16-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;3,3-dimethyl-16-[3-(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;16,16-dimethyl-8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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?

The IUPAC name of 9,9-dimethyl-16-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;3,3-dimethyl-16-[3-(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;16,16-dimethyl-8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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 159858811) is 9,9-dimethyl-16-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;3,3-dimethyl-16-[3-(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;16,16-dimethyl-8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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.

What is the SMILES notation for 9,9-dimethyl-16-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;3,3-dimethyl-16-[3-(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;16,16-dimethyl-8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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?

The canonical SMILES for 9,9-dimethyl-16-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;3,3-dimethyl-16-[3-(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;16,16-dimethyl-8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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 is CC1(C)c2ccccc2-c2c1ccc1c2oc2c3ccccc3c(-c3cccc(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)c3)cc12.CC1(C)c2ccccc2-c2cc3c(cc21)sc1c2cc(-c4cccc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)c4)ccc2ccc31.CC1(C)c2ccccc2-c2ccc3c(sc4c5ccccc5c(-c5cccc(-c6c7ccccc7c(-c7ccc8ccccc8c7)c7ccccc67)c5)cc34)c21.

What is the InChIKey of 9,9-dimethyl-16-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;3,3-dimethyl-16-[3-(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;16,16-dimethyl-8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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?

The InChIKey is NQWJJJHUZBWPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36O.2C55H36S/c1-55(2)48-25-12-11-24-45(48)52-49(55)29-28-44-47-32-46(38-18-5-10-23-43(38)53(47)56-54(44)52)35-16-13-17-36(31-35)50-39-19-6-8-21-41(39)51(42-22-9-7-20-40(42)50)37-27-26-33-14-3-4-15-34(33)30-37;1-55(2)49-25-12-11-19-39(49)44-28-29-46-48-32-47(38-18-5-10-24-45(38)53(48)56-54(46)52(44)55)35-16-13-17-36(31-35)50-40-20-6-8-22-42(40)51(43-23-9-7-21-41(43)50)37-27-26-33-14-3-4-15-34(33)30-37;1-55(2)49-21-10-9-16-40(49)47-31-48-45-27-26-34-23-24-37(30-46(34)54(45)56-51(48)32-50(47)55)36-14-11-15-38(29-36)52-41-17-5-7-19-43(41)53(44-20-8-6-18-42(44)52)39-25-22-33-12-3-4-13-35(33)28-39/h3*3-32H,1-2H3.

What are the key properties of 9,9-dimethyl-16-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;3,3-dimethyl-16-[3-(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;16,16-dimethyl-8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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?

9,9-dimethyl-16-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;3,3-dimethyl-16-[3-(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;16,16-dimethyl-8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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 has a molecular weight of 2170.81 g/mol, XLogP of 47.46, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9-dimethyl-16-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-24-oxahexacyclo[11.11.0.02,10.03,8.014,23.017,22]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;3,3-dimethyl-16-[3-(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;16,16-dimethyl-8-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-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 is sourced from PubChem (CID 159858811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).