6-tert-butyl-8-chloro-13-isocyano-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene

C31H23ClN2 — CID 176762953

About 6-tert-butyl-8-chloro-13-isocyano-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene

6-tert-butyl-8-chloro-13-isocyano-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene (PubChem CID 176762953) has the molecular formula C31H23ClN2 and a molecular weight of 458.99 g/mol. Its IUPAC name is 6-tert-butyl-8-chloro-13-isocyano-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 6-tert-butyl-8-chloro-13-isocyano-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene
• PubChem CID: 176762953
• Molecular Formula: C31H23ClN2
• Molecular Weight: 458.99 g/mol
• Exact Mass: 458.15
• IUPAC Name: 6-tert-butyl-8-chloro-13-isocyano-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene
• SMILES: [C-]#[N+]c1cc2[nH]c3c(Cl)cc(C(C)(C)C)cc3c2c2c1C1c3ccccc3C2c2ccccc21
• InChI: InChI=1S/C31H23ClN2/c1-31(2,3)16-13-21-27-24(34-30(21)22(32)14-16)15-23(33-4)28-25-17-9-5-7-11-19(17)26(29(27)28)20-12-8-6-10-18(20)25/h5-15,25-26,34H,1-3H3
• InChIKey: VQOOVXAZVLDVAY-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 20.15 Ų
• H-Bond Donors: 1
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.99
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-chloro-13-isocyano-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene?

The IUPAC name of 6-tert-butyl-8-chloro-13-isocyano-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene (CID 176762953) is 6-tert-butyl-8-chloro-13-isocyano-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene.

What is the SMILES notation for 6-tert-butyl-8-chloro-13-isocyano-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene?

The canonical SMILES for 6-tert-butyl-8-chloro-13-isocyano-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene is [C-]#[N+]c1cc2[nH]c3c(Cl)cc(C(C)(C)C)cc3c2c2c1C1c3ccccc3C2c2ccccc21.

What is the InChIKey of 6-tert-butyl-8-chloro-13-isocyano-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene?

The InChIKey is VQOOVXAZVLDVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClN2/c1-31(2,3)16-13-21-27-24(34-30(21)22(32)14-16)15-23(33-4)28-25-17-9-5-7-11-19(17)26(29(27)28)20-12-8-6-10-18(20)25/h5-15,25-26,34H,1-3H3.

What are the key properties of 6-tert-butyl-8-chloro-13-isocyano-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene?

6-tert-butyl-8-chloro-13-isocyano-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene has a molecular weight of 458.99 g/mol, XLogP of 8.81, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-8-chloro-13-isocyano-10-azaheptacyclo[13.6.6.02,14.03,11.04,9.016,21.022,27]heptacosa-2,4(9),5,7,11,13,16,18,20,22,24,26-dodecaene is sourced from PubChem (CID 176762953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).