1-benzofuran;9H-carbazole;furan;1H-imidazole;tetrakis(13-methyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-8,18-diamine)

C115H95N11O6 — CID 157133683

About 1-benzofuran;9H-carbazole;furan;1H-imidazole;tetrakis(13-methyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-8,18-diamine)

1-benzofuran;9H-carbazole;furan;1H-imidazole;tetrakis(13-methyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-8,18-diamine) (PubChem CID 157133683) has the molecular formula C115H95N11O6 and a molecular weight of 1727.10 g/mol. Its IUPAC name is 1-benzofuran;9H-carbazole;furan;1H-imidazole;tetrakis(13-methyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-8,18-diamine).

Molecular Properties

• Compound Name: 1-benzofuran;9H-carbazole;furan;1H-imidazole;tetrakis(13-methyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-8,18-diamine)
• PubChem CID: 157133683
• Molecular Formula: C115H95N11O6
• Molecular Weight: 1727.10 g/mol
• Exact Mass: 1725.75
• IUPAC Name: 1-benzofuran;9H-carbazole;furan;1H-imidazole;tetrakis(13-methyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-8,18-diamine)
• SMILES: CC1c2cc3cc(N)ccc3cc2Oc2cc3ccc(N)cc3cc21.CC1c2cc3cc(N)ccc3cc2Oc2cc3ccc(N)cc3cc21.CC1c2cc3cc(N)ccc3cc2Oc2cc3ccc(N)cc3cc21.CC1c2cc3cc(N)ccc3cc2Oc2cc3ccc(N)cc3cc21.c1c[nH]cn1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2occc2c1.c1ccoc1
• InChI: InChI=1S/4C22H18N2O.C12H9N.C8H6O.C4H4O.C3H4N2/c4*1-12-19-8-15-6-17(23)4-2-13(15)10-21(19)25-22-11-14-3-5-18(24)7-16(14)9-20(12)22;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-8-7(3-1)5-6-9-8;1-2-4-5-3-1;1-2-5-3-4-1/h4*2-12H,23-24H2,1H3;1-8,13H;1-6H;1-4H;1-3H,(H,4,5)
• InChIKey: AJJFYIAGSAECCZ-UHFFFAOYSA-N
• XLogP: 29.10
• TPSA: 315.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 15
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1727.10
LogP ≤ 5	29.10
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;9H-carbazole;furan;1H-imidazole;tetrakis(13-methyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-8,18-diamine)?

The IUPAC name of 1-benzofuran;9H-carbazole;furan;1H-imidazole;tetrakis(13-methyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-8,18-diamine) (CID 157133683) is 1-benzofuran;9H-carbazole;furan;1H-imidazole;tetrakis(13-methyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-8,18-diamine).

What is the SMILES notation for 1-benzofuran;9H-carbazole;furan;1H-imidazole;tetrakis(13-methyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-8,18-diamine)?

The canonical SMILES for 1-benzofuran;9H-carbazole;furan;1H-imidazole;tetrakis(13-methyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-8,18-diamine) is CC1c2cc3cc(N)ccc3cc2Oc2cc3ccc(N)cc3cc21.CC1c2cc3cc(N)ccc3cc2Oc2cc3ccc(N)cc3cc21.CC1c2cc3cc(N)ccc3cc2Oc2cc3ccc(N)cc3cc21.CC1c2cc3cc(N)ccc3cc2Oc2cc3ccc(N)cc3cc21.c1c[nH]cn1.c1ccc2c(c1)[nH]c1ccccc12.c1ccc2occc2c1.c1ccoc1.

What is the InChIKey of 1-benzofuran;9H-carbazole;furan;1H-imidazole;tetrakis(13-methyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-8,18-diamine)?

The InChIKey is AJJFYIAGSAECCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C22H18N2O.C12H9N.C8H6O.C4H4O.C3H4N2/c4*1-12-19-8-15-6-17(23)4-2-13(15)10-21(19)25-22-11-14-3-5-18(24)7-16(14)9-20(12)22;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-8-7(3-1)5-6-9-8;1-2-4-5-3-1;1-2-5-3-4-1/h4*2-12H,23-24H2,1H3;1-8,13H;1-6H;1-4H;1-3H,(H,4,5).

What are the key properties of 1-benzofuran;9H-carbazole;furan;1H-imidazole;tetrakis(13-methyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-8,18-diamine)?

1-benzofuran;9H-carbazole;furan;1H-imidazole;tetrakis(13-methyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-8,18-diamine) has a molecular weight of 1727.10 g/mol, XLogP of 29.10, 0 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran;9H-carbazole;furan;1H-imidazole;tetrakis(13-methyl-2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-8,18-diamine) is sourced from PubChem (CID 157133683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).