13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-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

C42H38N2 — CID 176762852

About 13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-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

13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-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 176762852) has the molecular formula C42H38N2 and a molecular weight of 570.78 g/mol. Its IUPAC name is 13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-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: 13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-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: 176762852
• Molecular Formula: C42H38N2
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.30
• IUPAC Name: 13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-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]c3ccc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc3c2c2c1C1c3ccccc3C2c2ccccc21
• InChI: InChI=1S/C42H38N2/c1-22(2)26-19-31(23(3)4)37(32(20-26)24(5)6)25-16-17-34-33(18-25)40-36(44-34)21-35(43-7)41-38-27-12-8-10-14-29(27)39(42(40)41)30-15-11-9-13-28(30)38/h8-24,38-39,44H,1-6H3
• InChIKey: OBBSKNNUQKQWSU-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 20.15 Ų
• H-Bond Donors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	11.90
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 13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-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 13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-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 176762852) is 13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-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 13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-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 13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-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]c3ccc(-c4c(C(C)C)cc(C(C)C)cc4C(C)C)cc3c2c2c1C1c3ccccc3C2c2ccccc21.

What is the InChIKey of 13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-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 OBBSKNNUQKQWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N2/c1-22(2)26-19-31(23(3)4)37(32(20-26)24(5)6)25-16-17-34-33(18-25)40-36(44-34)21-35(43-7)41-38-27-12-8-10-14-29(27)39(42(40)41)30-15-11-9-13-28(30)38/h8-24,38-39,44H,1-6H3.

What are the key properties of 13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-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?

13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-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 570.78 g/mol, XLogP of 11.90, 4 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 13-isocyano-6-[2,4,6-tri(propan-2-yl)phenyl]-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 176762852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).