12,12-dimethyl-9-[3-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C49H34 — CID 140710665

About 12,12-dimethyl-9-[3-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12,12-dimethyl-9-[3-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 140710665) has the molecular formula C49H34 and a molecular weight of 622.81 g/mol. Its IUPAC name is 12,12-dimethyl-9-[3-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12,12-dimethyl-9-[3-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• PubChem CID: 140710665
• Molecular Formula: C49H34
• Molecular Weight: 622.81 g/mol
• Exact Mass: 622.27
• IUPAC Name: 12,12-dimethyl-9-[3-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• SMILES: CC1(C)c2cc3ccccc3cc2-c2c1cc(-c1cc(-c3ccc4ccc(-c5ccccc5)cc4c3)cc3ccccc13)c1ccccc21
• InChI: InChI=1S/C49H34/c1-49(2)46-29-34-15-7-6-14-33(34)27-45(46)48-42-19-11-10-18-41(42)44(30-47(48)49)43-28-39(26-37-16-8-9-17-40(37)43)36-23-21-32-20-22-35(24-38(32)25-36)31-12-4-3-5-13-31/h3-30H,1-2H3
• InChIKey: QZHQUGAJCSFETF-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.81
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-9-[3-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The IUPAC name of 12,12-dimethyl-9-[3-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 140710665) is 12,12-dimethyl-9-[3-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

What is the SMILES notation for 12,12-dimethyl-9-[3-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The canonical SMILES for 12,12-dimethyl-9-[3-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is CC1(C)c2cc3ccccc3cc2-c2c1cc(-c1cc(-c3ccc4ccc(-c5ccccc5)cc4c3)cc3ccccc13)c1ccccc21.

What is the InChIKey of 12,12-dimethyl-9-[3-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The InChIKey is QZHQUGAJCSFETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34/c1-49(2)46-29-34-15-7-6-14-33(34)27-45(46)48-42-19-11-10-18-41(42)44(30-47(48)49)43-28-39(26-37-16-8-9-17-40(37)43)36-23-21-32-20-22-35(24-38(32)25-36)31-12-4-3-5-13-31/h3-30H,1-2H3.

What are the key properties of 12,12-dimethyl-9-[3-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

12,12-dimethyl-9-[3-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 622.81 g/mol, XLogP of 13.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 12,12-dimethyl-9-[3-(7-phenylnaphthalen-2-yl)naphthalen-1-yl]pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 140710665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).