12,12-dimethyl-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12,12-dimethyl-9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-[2-(12,12-dimethyl-6-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene

C139H96S — CID 159603460

About 12,12-dimethyl-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12,12-dimethyl-9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-[2-(12,12-dimethyl-6-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene

12,12-dimethyl-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12,12-dimethyl-9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-[2-(12,12-dimethyl-6-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene (PubChem CID 159603460) has the molecular formula C139H96S and a molecular weight of 1798.36 g/mol. Its IUPAC name is 12,12-dimethyl-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12,12-dimethyl-9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-[2-(12,12-dimethyl-6-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene.

Molecular Properties

• Compound Name: 12,12-dimethyl-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12,12-dimethyl-9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-[2-(12,12-dimethyl-6-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene
• PubChem CID: 159603460
• Molecular Formula: C139H96S
• Molecular Weight: 1798.36 g/mol
• Exact Mass: 1796.72
• IUPAC Name: 12,12-dimethyl-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12,12-dimethyl-9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-[2-(12,12-dimethyl-6-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene
• SMILES: CC1(C)c2cc(-c3cccc(-c4ccc5cc(-c6ccc7ccccc7c6)ccc5c4)c3)c3ccccc3c2-c2ccc3ccccc3c21.CC1(C)c2cc3ccccc3cc2-c2cc3cc(-c4ccccc4-c4cccc5c4sc4ccccc45)ccc3cc21.CC1(C)c2cc3ccccc3cc2-c2cc3ccc(-c4cccc(-c5ccc6cc(-c7ccc8ccccc8c7)ccc6c5)c4)cc3cc21
• InChI: InChI=1S/2C49H34.C41H28S/c1-49(2)46-30-45(42-16-7-8-17-43(42)47(46)44-25-24-32-11-5-6-15-41(32)48(44)49)40-14-9-13-34(29-40)35-20-21-39-28-38(23-22-37(39)27-35)36-19-18-31-10-3-4-12-33(31)26-36;1-49(2)47-29-36-11-6-5-10-35(36)27-45(47)46-28-43-21-20-42(26-44(43)30-48(46)49)34-13-7-12-33(23-34)37-16-17-41-25-40(19-18-39(41)24-37)38-15-14-31-8-3-4-9-32(31)22-38;1-41(2)37-23-26-11-4-3-10-25(26)21-35(37)36-22-29-20-28(19-18-27(29)24-38(36)41)30-12-5-6-13-31(30)33-15-9-16-34-32-14-7-8-17-39(32)42-40(33)34/h2*3-30H,1-2H3;3-24H,1-2H3
• InChIKey: MLUABHBLYNXHHZ-UHFFFAOYSA-N
• XLogP: 39.21
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1798.36
LogP ≤ 5	39.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12,12-dimethyl-9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-[2-(12,12-dimethyl-6-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene?

The IUPAC name of 12,12-dimethyl-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12,12-dimethyl-9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-[2-(12,12-dimethyl-6-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene (CID 159603460) is 12,12-dimethyl-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12,12-dimethyl-9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-[2-(12,12-dimethyl-6-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene.

What is the SMILES notation for 12,12-dimethyl-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12,12-dimethyl-9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-[2-(12,12-dimethyl-6-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene?

The canonical SMILES for 12,12-dimethyl-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12,12-dimethyl-9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-[2-(12,12-dimethyl-6-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene is CC1(C)c2cc(-c3cccc(-c4ccc5cc(-c6ccc7ccccc7c6)ccc5c4)c3)c3ccccc3c2-c2ccc3ccccc3c21.CC1(C)c2cc3ccccc3cc2-c2cc3cc(-c4ccccc4-c4cccc5c4sc4ccccc45)ccc3cc21.CC1(C)c2cc3ccccc3cc2-c2cc3ccc(-c4cccc(-c5ccc6cc(-c7ccc8ccccc8c7)ccc6c5)c4)cc3cc21.

What is the InChIKey of 12,12-dimethyl-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12,12-dimethyl-9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-[2-(12,12-dimethyl-6-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene?

The InChIKey is MLUABHBLYNXHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C49H34.C41H28S/c1-49(2)46-30-45(42-16-7-8-17-43(42)47(46)44-25-24-32-11-5-6-15-41(32)48(44)49)40-14-9-13-34(29-40)35-20-21-39-28-38(23-22-37(39)27-35)36-19-18-31-10-3-4-12-33(31)26-36;1-49(2)47-29-36-11-6-5-10-35(36)27-45(47)46-28-43-21-20-42(26-44(43)30-48(46)49)34-13-7-12-33(23-34)37-16-17-41-25-40(19-18-39(41)24-37)38-15-14-31-8-3-4-9-32(31)22-38;1-41(2)37-23-26-11-4-3-10-25(26)21-35(37)36-22-29-20-28(19-18-27(29)24-38(36)41)30-12-5-6-13-31(30)33-15-9-16-34-32-14-7-8-17-39(32)42-40(33)34/h2*3-30H,1-2H3;3-24H,1-2H3.

What are the key properties of 12,12-dimethyl-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12,12-dimethyl-9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-[2-(12,12-dimethyl-6-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene?

12,12-dimethyl-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12,12-dimethyl-9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-[2-(12,12-dimethyl-6-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene has a molecular weight of 1798.36 g/mol, XLogP of 39.21, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-dimethyl-7-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;12,12-dimethyl-9-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;4-[2-(12,12-dimethyl-6-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)phenyl]dibenzothiophene is sourced from PubChem (CID 159603460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).