14-(4-isocyanophenyl)-6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine

C102H62N6 — CID 158838373

About 14-(4-isocyanophenyl)-6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine

14-(4-isocyanophenyl)-6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine (PubChem CID 158838373) has the molecular formula C102H62N6 and a molecular weight of 1371.66 g/mol. Its IUPAC name is 14-(4-isocyanophenyl)-6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine.

Molecular Properties

• Compound Name: 14-(4-isocyanophenyl)-6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine
• PubChem CID: 158838373
• Molecular Formula: C102H62N6
• Molecular Weight: 1371.66 g/mol
• Exact Mass: 1370.50
• IUPAC Name: 14-(4-isocyanophenyl)-6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine
• SMILES: [C-]#[N+]c1ccc(-c2cc3c4cc5ccc(-c6ccccc6)cc5cc4n4c5cc6cc(-c7ccccc7)ccc6cc5c(c2)c34)cc1.[C-]#[N+]c1ccc(-c2cc3c4cc5ccc(N(c6ccccc6)c6ccccc6)cc5cc4n4c5cc6cc(N(c7ccccc7)c7ccccc7)ccc6cc5c(c2)c34)cc1
• InChI: InChI=1S/C57H36N4.C45H26N2/c1-58-44-26-22-38(23-27-44)43-34-53-51-32-39-24-28-49(59(45-14-6-2-7-15-45)46-16-8-3-9-17-46)30-41(39)36-55(51)61-56-37-42-31-50(29-25-40(42)33-52(56)54(35-43)57(53)61)60(47-18-10-4-11-19-47)48-20-12-5-13-21-48;1-46-38-18-16-30(17-19-38)37-24-41-39-22-33-14-12-31(28-8-4-2-5-9-28)20-35(33)26-43(39)47-44-27-36-21-32(29-10-6-3-7-11-29)13-15-34(36)23-40(44)42(25-37)45(41)47/h2-37H;2-27H
• InChIKey: IXXQNEOOAJRWTK-UHFFFAOYSA-N
• XLogP: 29.00
• TPSA: 24.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1371.66
LogP ≤ 5	29.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(4-isocyanophenyl)-6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine?

The IUPAC name of 14-(4-isocyanophenyl)-6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine (CID 158838373) is 14-(4-isocyanophenyl)-6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine.

What is the SMILES notation for 14-(4-isocyanophenyl)-6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine?

The canonical SMILES for 14-(4-isocyanophenyl)-6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine is [C-]#[N+]c1ccc(-c2cc3c4cc5ccc(-c6ccccc6)cc5cc4n4c5cc6cc(-c7ccccc7)ccc6cc5c(c2)c34)cc1.[C-]#[N+]c1ccc(-c2cc3c4cc5ccc(N(c6ccccc6)c6ccccc6)cc5cc4n4c5cc6cc(N(c7ccccc7)c7ccccc7)ccc6cc5c(c2)c34)cc1.

What is the InChIKey of 14-(4-isocyanophenyl)-6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine?

The InChIKey is IXXQNEOOAJRWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4.C45H26N2/c1-58-44-26-22-38(23-27-44)43-34-53-51-32-39-24-28-49(59(45-14-6-2-7-15-45)46-16-8-3-9-17-46)30-41(39)36-55(51)61-56-37-42-31-50(29-25-40(42)33-52(56)54(35-43)57(53)61)60(47-18-10-4-11-19-47)48-20-12-5-13-21-48;1-46-38-18-16-30(17-19-38)37-24-41-39-22-33-14-12-31(28-8-4-2-5-9-28)20-35(33)26-43(39)47-44-27-36-21-32(29-10-6-3-7-11-29)13-15-34(36)23-40(44)42(25-37)45(41)47/h2-37H;2-27H.

What are the key properties of 14-(4-isocyanophenyl)-6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine?

14-(4-isocyanophenyl)-6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine has a molecular weight of 1371.66 g/mol, XLogP of 29.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-isocyanophenyl)-6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-(4-isocyanophenyl)-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine is sourced from PubChem (CID 158838373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).