5-(10-dibenzofuran-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;9,9-dimethyl-7-[10-(15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]fluorene-2-carbonitrile

C124H77N7O4S — CID 161129446

About 5-(10-dibenzofuran-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;9,9-dimethyl-7-[10-(15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]fluorene-2-carbonitrile

5-(10-dibenzofuran-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;9,9-dimethyl-7-[10-(15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]fluorene-2-carbonitrile (PubChem CID 161129446) has the molecular formula C124H77N7O4S and a molecular weight of 1761.09 g/mol. Its IUPAC name is 5-(10-dibenzofuran-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;9,9-dimethyl-7-[10-(15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]fluorene-2-carbonitrile.

Molecular Properties

• Compound Name: 5-(10-dibenzofuran-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;9,9-dimethyl-7-[10-(15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]fluorene-2-carbonitrile
• PubChem CID: 161129446
• Molecular Formula: C124H77N7O4S
• Molecular Weight: 1761.09 g/mol
• Exact Mass: 1759.58
• IUPAC Name: 5-(10-dibenzofuran-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;9,9-dimethyl-7-[10-(15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]fluorene-2-carbonitrile
• SMILES: Cc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4cc(C#N)ccc4-5)c4ccccc24)cc1O3.Cc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4ccc5c(c4)oc4ccccc45)c4ccccc24)cc1O3.Cc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc24)cc1O3
• InChI: InChI=1S/C44H29N3O.C40H24N2O2.C40H24N2OS/c1-25-46-37-13-8-14-39-43(37)47(25)38-20-17-28(23-40(38)48-39)42-33-11-6-4-9-31(33)41(32-10-5-7-12-34(32)42)27-16-19-30-29-18-15-26(24-45)21-35(29)44(2,3)36(30)22-27;1-23-41-32-14-8-16-35-40(32)42(23)33-20-18-25(22-37(33)44-35)39-30-12-4-2-10-28(30)38(29-11-3-5-13-31(29)39)24-17-19-27-26-9-6-7-15-34(26)43-36(27)21-24;1-23-41-32-14-8-15-34-40(32)42(23)33-20-18-24(21-35(33)43-34)38-28-10-2-4-12-30(28)39(31-13-5-3-11-29(31)38)25-17-19-27-26-9-6-7-16-36(26)44-37(27)22-25/h4-23H,1-3H3;2*2-22H,1H3
• InChIKey: ULZIWERCUAXQDA-UHFFFAOYSA-N
• XLogP: 33.69
• TPSA: 118.08 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1761.09
LogP ≤ 5	33.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(10-dibenzofuran-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;9,9-dimethyl-7-[10-(15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]fluorene-2-carbonitrile?

The IUPAC name of 5-(10-dibenzofuran-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;9,9-dimethyl-7-[10-(15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]fluorene-2-carbonitrile (CID 161129446) is 5-(10-dibenzofuran-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;9,9-dimethyl-7-[10-(15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]fluorene-2-carbonitrile.

What is the SMILES notation for 5-(10-dibenzofuran-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;9,9-dimethyl-7-[10-(15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]fluorene-2-carbonitrile?

The canonical SMILES for 5-(10-dibenzofuran-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;9,9-dimethyl-7-[10-(15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]fluorene-2-carbonitrile is Cc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4cc(C#N)ccc4-5)c4ccccc24)cc1O3.Cc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4ccc5c(c4)oc4ccccc45)c4ccccc24)cc1O3.Cc1nc2cccc3c2n1-c1ccc(-c2c4ccccc4c(-c4ccc5c(c4)sc4ccccc45)c4ccccc24)cc1O3.

What is the InChIKey of 5-(10-dibenzofuran-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;9,9-dimethyl-7-[10-(15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]fluorene-2-carbonitrile?

The InChIKey is ULZIWERCUAXQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N3O.C40H24N2O2.C40H24N2OS/c1-25-46-37-13-8-14-39-43(37)47(25)38-20-17-28(23-40(38)48-39)42-33-11-6-4-9-31(33)41(32-10-5-7-12-34(32)42)27-16-19-30-29-18-15-26(24-45)21-35(29)44(2,3)36(30)22-27;1-23-41-32-14-8-16-35-40(32)42(23)33-20-18-25(22-37(33)44-35)39-30-12-4-2-10-28(30)38(29-11-3-5-13-31(29)39)24-17-19-27-26-9-6-7-15-34(26)43-36(27)21-24;1-23-41-32-14-8-15-34-40(32)42(23)33-20-18-24(21-35(33)43-34)38-28-10-2-4-12-30(28)39(31-13-5-3-11-29(31)38)25-17-19-27-26-9-6-7-16-36(26)44-37(27)22-25/h4-23H,1-3H3;2*2-22H,1H3.

What are the key properties of 5-(10-dibenzofuran-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;9,9-dimethyl-7-[10-(15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]fluorene-2-carbonitrile?

5-(10-dibenzofuran-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;9,9-dimethyl-7-[10-(15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]fluorene-2-carbonitrile has a molecular weight of 1761.09 g/mol, XLogP of 33.69, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(10-dibenzofuran-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;5-(10-dibenzothiophen-3-ylanthracen-9-yl)-15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaene;9,9-dimethyl-7-[10-(15-methyl-8-oxa-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl)anthracen-9-yl]fluorene-2-carbonitrile is sourced from PubChem (CID 161129446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).