3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene

C36H18N6 — CID 140799334

About 3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene

3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene (PubChem CID 140799334) has the molecular formula C36H18N6 and a molecular weight of 534.58 g/mol. Its IUPAC name is 3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
• PubChem CID: 140799334
• Molecular Formula: C36H18N6
• Molecular Weight: 534.58 g/mol
• Exact Mass: 534.16
• IUPAC Name: 3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
• SMILES: [C-]#[N+]c1nc(-n2c3ccc4ccccc4c3c3cc4c5ccccc5n5c6ccccc6c(c32)c45)nc2cccnc12
• InChI: InChI=1S/C36H18N6/c1-37-35-32-26(13-8-18-38-32)39-36(40-35)42-29-17-16-20-9-2-3-10-21(20)30(29)25-19-24-22-11-4-6-14-27(22)41-28-15-7-5-12-23(28)31(33(24)41)34(25)42/h2-19H
• InChIKey: MQBVJAWCLAPVHF-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 3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The IUPAC name of 3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene (CID 140799334) is 3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene.

What is the SMILES notation for 3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

The canonical SMILES for 3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene is [C-]#[N+]c1nc(-n2c3ccc4ccccc4c3c3cc4c5ccccc5n5c6ccccc6c(c32)c45)nc2cccnc12.

What is the InChIKey of 3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

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

What are the key properties of 3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene?

3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-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 3-(4-isocyanopyrido[3,2-d]pyrimidin-2-yl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 140799334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).