10-[6-(10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl)-9,10-diphenylanthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile

C68H38N4 — CID 123799732

About 10-[6-(10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl)-9,10-diphenylanthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile

10-[6-(10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl)-9,10-diphenylanthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile (PubChem CID 123799732) has the molecular formula C68H38N4 and a molecular weight of 911.08 g/mol. Its IUPAC name is 10-[6-(10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl)-9,10-diphenylanthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile.

Molecular Properties

• Compound Name: 10-[6-(10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl)-9,10-diphenylanthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile
• PubChem CID: 123799732
• Molecular Formula: C68H38N4
• Molecular Weight: 911.08 g/mol
• Exact Mass: 910.31
• IUPAC Name: 10-[6-(10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl)-9,10-diphenylanthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile
• SMILES: [C-]#[N+]c1cc2ccc3cc(-c4ccc5c(-c6ccccc6)c6cc(-c7cc8ccc9cc(C#N)cc%10c9c8c(c7)n%10-c7ccccc7)ccc6c(-c6ccccc6)c5c4)cc4c3c2c(c1)n4-c1ccccc1
• InChI: InChI=1S/C68H38N4/c1-70-52-34-49-25-24-48-33-51(38-61-67(48)68(49)62(39-52)72(61)54-20-12-5-13-21-54)45-27-29-56-58(36-45)64(43-16-8-3-9-17-43)55-28-26-44(35-57(55)63(56)42-14-6-2-7-15-42)50-32-47-23-22-46-30-41(40-69)31-59-65(46)66(47)60(37-50)71(59)53-18-10-4-11-19-53/h2-39H
• InChIKey: AVPPNHODNSYAAO-UHFFFAOYSA-N
• XLogP: 18.46
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.08
LogP ≤ 5	18.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[6-(10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl)-9,10-diphenylanthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile?

The IUPAC name of 10-[6-(10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl)-9,10-diphenylanthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile (CID 123799732) is 10-[6-(10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl)-9,10-diphenylanthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile.

What is the SMILES notation for 10-[6-(10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl)-9,10-diphenylanthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile?

The canonical SMILES for 10-[6-(10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl)-9,10-diphenylanthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile is [C-]#[N+]c1cc2ccc3cc(-c4ccc5c(-c6ccccc6)c6cc(-c7cc8ccc9cc(C#N)cc%10c9c8c(c7)n%10-c7ccccc7)ccc6c(-c6ccccc6)c5c4)cc4c3c2c(c1)n4-c1ccccc1.

What is the InChIKey of 10-[6-(10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl)-9,10-diphenylanthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile?

The InChIKey is AVPPNHODNSYAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H38N4/c1-70-52-34-49-25-24-48-33-51(38-61-67(48)68(49)62(39-52)72(61)54-20-12-5-13-21-54)45-27-29-56-58(36-45)64(43-16-8-3-9-17-43)55-28-26-44(35-57(55)63(56)42-14-6-2-7-15-42)50-32-47-23-22-46-30-41(40-69)31-59-65(46)66(47)60(37-50)71(59)53-18-10-4-11-19-53/h2-39H.

What are the key properties of 10-[6-(10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl)-9,10-diphenylanthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile?

10-[6-(10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl)-9,10-diphenylanthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile has a molecular weight of 911.08 g/mol, XLogP of 18.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[6-(10-isocyano-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaen-3-yl)-9,10-diphenylanthracen-2-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene-3-carbonitrile is sourced from PubChem (CID 123799732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).