9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile

C64H36N6 — CID 59357250

About 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile

9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile (PubChem CID 59357250) has the molecular formula C64H36N6 and a molecular weight of 889.03 g/mol. Its IUPAC name is 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile
• PubChem CID: 59357250
• Molecular Formula: C64H36N6
• Molecular Weight: 889.03 g/mol
• Exact Mass: 888.30
• IUPAC Name: 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(-c3c(C)ccc4ccccc34)c3cc(-n4c5ccc(C#N)cc5c5cc([N+]#[C-])ccc54)ccc3c(-c3c(C)ccc4ccccc34)c2c1
• InChI: InChI=1S/C64H36N6/c1-37-13-17-41-9-5-7-11-47(41)61(37)63-49-23-21-46(70-58-26-16-40(36-66)30-52(58)54-32-44(68-4)20-28-60(54)70)34-56(49)64(62-38(2)14-18-42-10-6-8-12-48(42)62)50-24-22-45(33-55(50)63)69-57-25-15-39(35-65)29-51(57)53-31-43(67-3)19-27-59(53)69/h5-34H,1-2H3
• InChIKey: SYTOKIMVEKKHBJ-UHFFFAOYSA-N
• XLogP: 17.29
• TPSA: 66.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.03
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile?

The IUPAC name of 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile (CID 59357250) is 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile.

What is the SMILES notation for 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile?

The canonical SMILES for 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile is [C-]#[N+]c1ccc2c(c1)c1cc(C#N)ccc1n2-c1ccc2c(-c3c(C)ccc4ccccc34)c3cc(-n4c5ccc(C#N)cc5c5cc([N+]#[C-])ccc54)ccc3c(-c3c(C)ccc4ccccc34)c2c1.

What is the InChIKey of 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile?

The InChIKey is SYTOKIMVEKKHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H36N6/c1-37-13-17-41-9-5-7-11-47(41)61(37)63-49-23-21-46(70-58-26-16-40(36-66)30-52(58)54-32-44(68-4)20-28-60(54)70)34-56(49)64(62-38(2)14-18-42-10-6-8-12-48(42)62)50-24-22-45(33-55(50)63)69-57-25-15-39(35-65)29-51(57)53-31-43(67-3)19-27-59(53)69/h5-34H,1-2H3.

What are the key properties of 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile?

9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile has a molecular weight of 889.03 g/mol, XLogP of 17.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[6-(3-cyano-6-isocyanocarbazol-9-yl)-9,10-bis(2-methylnaphthalen-1-yl)anthracen-2-yl]-6-isocyanocarbazole-3-carbonitrile is sourced from PubChem (CID 59357250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).