28-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene

C36H18N6 — CID 140799371

About 28-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene

28-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene (PubChem CID 140799371) has the molecular formula C36H18N6 and a molecular weight of 534.58 g/mol. Its IUPAC name is 28-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene.

Molecular Properties

• Compound Name: 28-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene
• PubChem CID: 140799371
• Molecular Formula: C36H18N6
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.16
• IUPAC Name: 28-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene
• SMILES: [C-]#[N+]c1nc(-n2c3ccccc3c3cc4c5ccccc5n5c6ccc7ccccc7c6c(c32)c45)nc2cccnc12
• InChI: InChI=1S/C36H18N6/c1-37-35-32-26(13-8-18-38-32)39-36(40-35)42-28-15-7-5-12-23(28)25-19-24-22-11-4-6-14-27(22)41-29-17-16-20-9-2-3-10-21(20)30(29)31(33(24)41)34(25)42/h2-19H
• InChIKey: PQQFDUADSZIJAO-UHFFFAOYSA-N
• XLogP: 8.98
• TPSA: 52.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.58
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 28-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene?

The IUPAC name of 28-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene (CID 140799371) is 28-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene.

What is the SMILES notation for 28-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene?

The canonical SMILES for 28-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene is [C-]#[N+]c1nc(-n2c3ccccc3c3cc4c5ccccc5n5c6ccc7ccccc7c6c(c32)c45)nc2cccnc12.

What is the InChIKey of 28-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene?

The InChIKey is PQQFDUADSZIJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H18N6/c1-37-35-32-26(13-8-18-38-32)39-36(40-35)42-28-15-7-5-12-23(28)25-19-24-22-11-4-6-14-27(22)41-29-17-16-20-9-2-3-10-21(20)30(29)31(33(24)41)34(25)42/h2-19H.

What are the key properties of 28-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene?

28-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene has a molecular weight of 534.58 g/mol, XLogP of 8.98, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 28-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-12,28-diazaoctacyclo[17.10.1.02,11.03,8.012,30.013,18.021,29.022,27]triaconta-1(30),2(11),3,5,7,9,13,15,17,19,21(29),22,24,26-tetradecaene is sourced from PubChem (CID 140799371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).