2-[30-(3a,7a-dihydro-1H-benzimidazol-2-yl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3a,7a-dihydro-1H-benzimidazole

C55H46N4 — CID 122519475

About 2-[30-(3a,7a-dihydro-1H-benzimidazol-2-yl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3a,7a-dihydro-1H-benzimidazole

2-[30-(3a,7a-dihydro-1H-benzimidazol-2-yl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3a,7a-dihydro-1H-benzimidazole (PubChem CID 122519475) has the molecular formula C55H46N4 and a molecular weight of 763.00 g/mol. Its IUPAC name is 2-[30-(3a,7a-dihydro-1H-benzimidazol-2-yl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3a,7a-dihydro-1H-benzimidazole.

Molecular Properties

• Compound Name: 2-[30-(3a,7a-dihydro-1H-benzimidazol-2-yl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3a,7a-dihydro-1H-benzimidazole
• PubChem CID: 122519475
• Molecular Formula: C55H46N4
• Molecular Weight: 763.00 g/mol
• Exact Mass: 762.37
• IUPAC Name: 2-[30-(3a,7a-dihydro-1H-benzimidazol-2-yl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3a,7a-dihydro-1H-benzimidazole
• SMILES: CC1(C)c2cc3c(cc2-c2cc4c(cc21)-c1c(cc(C2=NC5C=CC=CC5N2)c2ccccc12)C4(C)C)C(C)(C)c1cc(C2=NC4C=CC=CC4N2)c2ccccc2c1-3
• InChI: InChI=1S/C55H46N4/c1-53(2)39-27-37-41(54(3,4)43-25-35(29-15-7-9-17-31(29)49(37)43)51-56-45-19-11-12-20-46(45)57-51)23-33(39)34-24-42-38(28-40(34)53)50-32-18-10-8-16-30(32)36(26-44(50)55(42,5)6)52-58-47-21-13-14-22-48(47)59-52/h7-28,45-48H,1-6H3,(H,56,57)(H,58,59)
• InChIKey: AFOXCPHRIKRZRZ-UHFFFAOYSA-N
• XLogP: 11.34
• TPSA: 48.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.00
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[30-(3a,7a-dihydro-1H-benzimidazol-2-yl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3a,7a-dihydro-1H-benzimidazole?

The IUPAC name of 2-[30-(3a,7a-dihydro-1H-benzimidazol-2-yl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3a,7a-dihydro-1H-benzimidazole (CID 122519475) is 2-[30-(3a,7a-dihydro-1H-benzimidazol-2-yl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3a,7a-dihydro-1H-benzimidazole.

What is the SMILES notation for 2-[30-(3a,7a-dihydro-1H-benzimidazol-2-yl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3a,7a-dihydro-1H-benzimidazole?

The canonical SMILES for 2-[30-(3a,7a-dihydro-1H-benzimidazol-2-yl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3a,7a-dihydro-1H-benzimidazole is CC1(C)c2cc3c(cc2-c2cc4c(cc21)-c1c(cc(C2=NC5C=CC=CC5N2)c2ccccc12)C4(C)C)C(C)(C)c1cc(C2=NC4C=CC=CC4N2)c2ccccc2c1-3.

What is the InChIKey of 2-[30-(3a,7a-dihydro-1H-benzimidazol-2-yl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3a,7a-dihydro-1H-benzimidazole?

The InChIKey is AFOXCPHRIKRZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46N4/c1-53(2)39-27-37-41(54(3,4)43-25-35(29-15-7-9-17-31(29)49(37)43)51-56-45-19-11-12-20-46(45)57-51)23-33(39)34-24-42-38(28-40(34)53)50-32-18-10-8-16-30(32)36(26-44(50)55(42,5)6)52-58-47-21-13-14-22-48(47)59-52/h7-28,45-48H,1-6H3,(H,56,57)(H,58,59).

What are the key properties of 2-[30-(3a,7a-dihydro-1H-benzimidazol-2-yl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3a,7a-dihydro-1H-benzimidazole?

2-[30-(3a,7a-dihydro-1H-benzimidazol-2-yl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3a,7a-dihydro-1H-benzimidazole has a molecular weight of 763.00 g/mol, XLogP of 11.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[30-(3a,7a-dihydro-1H-benzimidazol-2-yl)-5,5,19,19,33,33-hexamethyl-8-nonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaenyl]-3a,7a-dihydro-1H-benzimidazole is sourced from PubChem (CID 122519475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).