1-methyl-2,5-bis(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)pyrrole

C51H47N — CID 134271462

About 1-methyl-2,5-bis(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)pyrrole

1-methyl-2,5-bis(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)pyrrole (PubChem CID 134271462) has the molecular formula C51H47N and a molecular weight of 673.94 g/mol. Its IUPAC name is 1-methyl-2,5-bis(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)pyrrole.

Molecular Properties

• Compound Name: 1-methyl-2,5-bis(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)pyrrole
• PubChem CID: 134271462
• Molecular Formula: C51H47N
• Molecular Weight: 673.94 g/mol
• Exact Mass: 673.37
• IUPAC Name: 1-methyl-2,5-bis(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)pyrrole
• SMILES: Cc1cc2c3c4c(cccc14)C(C)(C)c1cc(-c4ccc(-c5cc6c7c(c5)C(C)(C)c5cccc8c(C)cc(c-7c58)C6(C)C)n4C)cc(c1-3)C2(C)C
• InChI: InChI=1S/C51H47N/c1-26-20-34-46-42-30(26)14-12-16-32(42)48(3,4)36-22-28(24-38(44(36)46)50(34,7)8)40-18-19-41(52(40)11)29-23-37-45-39(25-29)51(9,10)35-21-27(2)31-15-13-17-33(49(37,5)6)43(31)47(35)45/h12-25H,1-11H3
• InChIKey: DPPUWJKJOVCNDE-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.94
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,5-bis(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)pyrrole?

The IUPAC name of 1-methyl-2,5-bis(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)pyrrole (CID 134271462) is 1-methyl-2,5-bis(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)pyrrole.

What is the SMILES notation for 1-methyl-2,5-bis(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)pyrrole?

The canonical SMILES for 1-methyl-2,5-bis(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)pyrrole is Cc1cc2c3c4c(cccc14)C(C)(C)c1cc(-c4ccc(-c5cc6c7c(c5)C(C)(C)c5cccc8c(C)cc(c-7c58)C6(C)C)n4C)cc(c1-3)C2(C)C.

What is the InChIKey of 1-methyl-2,5-bis(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)pyrrole?

The InChIKey is DPPUWJKJOVCNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47N/c1-26-20-34-46-42-30(26)14-12-16-32(42)48(3,4)36-22-28(24-38(44(36)46)50(34,7)8)40-18-19-41(52(40)11)29-23-37-45-39(25-29)51(9,10)35-21-27(2)31-15-13-17-33(49(37,5)6)43(31)47(35)45/h12-25H,1-11H3.

What are the key properties of 1-methyl-2,5-bis(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)pyrrole?

1-methyl-2,5-bis(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)pyrrole has a molecular weight of 673.94 g/mol, XLogP of 13.17, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2,5-bis(6,6,9,18,18-pentamethyl-3-pentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaenyl)pyrrole is sourced from PubChem (CID 134271462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).