15-(4-dibenzofuran-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[4-(7-isocyano-9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene

C130H77N7OS — CID 157120929

About 15-(4-dibenzofuran-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[4-(7-isocyano-9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene

15-(4-dibenzofuran-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[4-(7-isocyano-9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene (PubChem CID 157120929) has the molecular formula C130H77N7OS and a molecular weight of 1785.16 g/mol. Its IUPAC name is 15-(4-dibenzofuran-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[4-(7-isocyano-9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 15-(4-dibenzofuran-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[4-(7-isocyano-9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
• PubChem CID: 157120929
• Molecular Formula: C130H77N7OS
• Molecular Weight: 1785.16 g/mol
• Exact Mass: 1783.59
• IUPAC Name: 15-(4-dibenzofuran-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[4-(7-isocyano-9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene
• SMILES: [C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(-c3ccc(-c4nc5ccccc5c5c4ccc4ccc6cccnc6c45)c4ccccc34)ccc1-2.c1cnc2c(c1)ccc1ccc3c(-c4ccc(-c5cccc6c5oc5ccccc56)c5ccccc45)nc4ccccc4c3c12.c1cnc2c(c1)ccc1ccc3c(-c4ccc(-c5cccc6c5sc5ccccc56)c5ccccc45)nc4ccccc4c3c12
• InChI: InChI=1S/C46H29N3.C42H24N2O.C42H24N2S/c1-46(2)39-25-29(17-19-34(39)35-21-18-30(47-3)26-40(35)46)31-22-23-36(33-11-5-4-10-32(31)33)45-38-20-16-27-14-15-28-9-8-24-48-44(28)42(27)43(38)37-12-6-7-13-41(37)49-45;2*1-2-11-28-27(10-1)29(32-14-7-15-33-30-12-4-6-17-37(30)45-42(32)33)22-23-31(28)41-35-21-20-25-18-19-26-9-8-24-43-40(26)38(25)39(35)34-13-3-5-16-36(34)44-41/h4-26H,1-2H3;2*1-24H
• InChIKey: AHYQTYXGXSISFA-UHFFFAOYSA-N
• XLogP: 35.85
• TPSA: 94.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1785.16
LogP ≤ 5	35.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15-(4-dibenzofuran-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[4-(7-isocyano-9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?

The IUPAC name of 15-(4-dibenzofuran-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[4-(7-isocyano-9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene (CID 157120929) is 15-(4-dibenzofuran-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[4-(7-isocyano-9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene.

What is the SMILES notation for 15-(4-dibenzofuran-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[4-(7-isocyano-9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?

The canonical SMILES for 15-(4-dibenzofuran-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[4-(7-isocyano-9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene is [C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(-c3ccc(-c4nc5ccccc5c5c4ccc4ccc6cccnc6c45)c4ccccc34)ccc1-2.c1cnc2c(c1)ccc1ccc3c(-c4ccc(-c5cccc6c5oc5ccccc56)c5ccccc45)nc4ccccc4c3c12.c1cnc2c(c1)ccc1ccc3c(-c4ccc(-c5cccc6c5sc5ccccc56)c5ccccc45)nc4ccccc4c3c12.

What is the InChIKey of 15-(4-dibenzofuran-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[4-(7-isocyano-9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?

The InChIKey is AHYQTYXGXSISFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3.C42H24N2O.C42H24N2S/c1-46(2)39-25-29(17-19-34(39)35-21-18-30(47-3)26-40(35)46)31-22-23-36(33-11-5-4-10-32(31)33)45-38-20-16-27-14-15-28-9-8-24-48-44(28)42(27)43(38)37-12-6-7-13-41(37)49-45;2*1-2-11-28-27(10-1)29(32-14-7-15-33-30-12-4-6-17-37(30)45-42(32)33)22-23-31(28)41-35-21-20-25-18-19-26-9-8-24-43-40(26)38(25)39(35)34-13-3-5-16-36(34)44-41/h4-26H,1-2H3;2*1-24H.

What are the key properties of 15-(4-dibenzofuran-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[4-(7-isocyano-9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene?

15-(4-dibenzofuran-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[4-(7-isocyano-9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene has a molecular weight of 1785.16 g/mol, XLogP of 35.85, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-dibenzofuran-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-(4-dibenzothiophen-4-ylnaphthalen-1-yl)-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene;15-[4-(7-isocyano-9,9-dimethylfluoren-2-yl)naphthalen-1-yl]-4,16-diazapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaene is sourced from PubChem (CID 157120929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).