2-(14,14-dimethyl-9-methylidene-7-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine

C42H29N3 — CID 134218057

About 2-(14,14-dimethyl-9-methylidene-7-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine

2-(14,14-dimethyl-9-methylidene-7-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine (PubChem CID 134218057) has the molecular formula C42H29N3 and a molecular weight of 575.72 g/mol. Its IUPAC name is 2-(14,14-dimethyl-9-methylidene-7-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(14,14-dimethyl-9-methylidene-7-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
• PubChem CID: 134218057
• Molecular Formula: C42H29N3
• Molecular Weight: 575.72 g/mol
• Exact Mass: 575.24
• IUPAC Name: 2-(14,14-dimethyl-9-methylidene-7-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
• SMILES: C=C1c2ccc3c(c2-c2cccc(-c4nc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)c21)-c1ccccc1C3(C)C
• InChI: InChI=1S/C42H29N3/c1-25-28-23-24-35-38(31-18-9-10-22-34(31)42(35,2)3)37(28)32-20-12-21-33(36(25)32)41-44-39(27-14-5-4-6-15-27)43-40(45-41)30-19-11-16-26-13-7-8-17-29(26)30/h4-24H,1H2,2-3H3
• InChIKey: LQQMXKGLMHBRFG-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.72
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(14,14-dimethyl-9-methylidene-7-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-(14,14-dimethyl-9-methylidene-7-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine (CID 134218057) is 2-(14,14-dimethyl-9-methylidene-7-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-(14,14-dimethyl-9-methylidene-7-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-(14,14-dimethyl-9-methylidene-7-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine is C=C1c2ccc3c(c2-c2cccc(-c4nc(-c5ccccc5)nc(-c5cccc6ccccc56)n4)c21)-c1ccccc1C3(C)C.

What is the InChIKey of 2-(14,14-dimethyl-9-methylidene-7-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?

The InChIKey is LQQMXKGLMHBRFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29N3/c1-25-28-23-24-35-38(31-18-9-10-22-34(31)42(35,2)3)37(28)32-20-12-21-33(36(25)32)41-44-39(27-14-5-4-6-15-27)43-40(45-41)30-19-11-16-26-13-7-8-17-29(26)30/h4-24H,1H2,2-3H3.

What are the key properties of 2-(14,14-dimethyl-9-methylidene-7-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine?

2-(14,14-dimethyl-9-methylidene-7-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine has a molecular weight of 575.72 g/mol, XLogP of 10.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(14,14-dimethyl-9-methylidene-7-pentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaenyl)-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 134218057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).