2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole

C42H42N6 — CID 71079641

IUPAC2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole
SMILESc1cc2c(-c3ccc4nc(C5CC6(CC6)CN5)[nH]c4c3)cc1CCc1ccc(cc1-c1ccc3nc([C@@H]4CC5(CC5)CN4)[nH]c3c1)CC2
InChIInChI=1S/C42H42N6/c1-5-27-8-4-26-2-6-28(32(18-26)30-10-12-34-36(20-30)48-40(46-34)38-22-42(15-16-42)24-44-38)7-3-25(1)17-31(27)29-9-11-33-35(19-29)47-39(45-33)37-21-41(13-14-41)23-43-37/h1-2,5-6,9-12,17-20,37-38,43-44H,3-4,7-8,13-16,21-24H2,(H,45,47)(H,46,48)/t37-,38?/m0/s1
InChIKeyPRZQHHUZWNXTEB-AIQPRDSRSA-N
MW630.84 g/mol
LogP8.29
Rot. Bonds4

About 2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole

2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole (PubChem CID 71079641) has the molecular formula C42H42N6 and a molecular weight of 630.84 g/mol. Its IUPAC name is 2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole
PubChem CID71079641
Molecular FormulaC42H42N6
Molecular Weight630.84 g/mol
Exact Mass630.35
IUPAC Name2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole
SMILESc1cc2c(-c3ccc4nc(C5CC6(CC6)CN5)[nH]c4c3)cc1CCc1ccc(cc1-c1ccc3nc([C@@H]4CC5(CC5)CN4)[nH]c3c1)CC2
InChIInChI=1S/C42H42N6/c1-5-27-8-4-26-2-6-28(32(18-26)30-10-12-34-36(20-30)48-40(46-34)38-22-42(15-16-42)24-44-38)7-3-25(1)17-31(27)29-9-11-33-35(19-29)47-39(45-33)37-21-41(13-14-41)23-43-37/h1-2,5-6,9-12,17-20,37-38,43-44H,3-4,7-8,13-16,21-24H2,(H,45,47)(H,46,48)/t37-,38?/m0/s1
InChIKeyPRZQHHUZWNXTEB-AIQPRDSRSA-N
XLogP8.29
TPSA81.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole?
The IUPAC name of 2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole (CID 71079641) is 2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole.
What is the SMILES notation for 2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole?
The canonical SMILES for 2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole is c1cc2c(-c3ccc4nc(C5CC6(CC6)CN5)[nH]c4c3)cc1CCc1ccc(cc1-c1ccc3nc([C@@H]4CC5(CC5)CN4)[nH]c3c1)CC2.
What is the InChIKey of 2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole?
The InChIKey is PRZQHHUZWNXTEB-AIQPRDSRSA-N. The full InChI is InChI=1S/C42H42N6/c1-5-27-8-4-26-2-6-28(32(18-26)30-10-12-34-36(20-30)48-40(46-34)38-22-42(15-16-42)24-44-38)7-3-25(1)17-31(27)29-9-11-33-35(19-29)47-39(45-33)37-21-41(13-14-41)23-43-37/h1-2,5-6,9-12,17-20,37-38,43-44H,3-4,7-8,13-16,21-24H2,(H,45,47)(H,46,48)/t37-,38?/m0/s1.
What are the key properties of 2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole?
2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole has a molecular weight of 630.84 g/mol, XLogP of 8.29, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-azaspiro[2.4]heptan-6-yl)-6-[11-[2-[(6S)-5-azaspiro[2.4]heptan-6-yl]-3H-benzimidazol-5-yl]-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl]-1H-benzimidazole is sourced from PubChem (CID 71079641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).