28-[4-(3-isocyanophenyl)pyrido[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

C42H22N6 — CID 140799331

About 28-[4-(3-isocyanophenyl)pyrido[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-(3-isocyanophenyl)pyrido[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 140799331) has the molecular formula C42H22N6 and a molecular weight of 610.68 g/mol. Its IUPAC name is 28-[4-(3-isocyanophenyl)pyrido[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-(3-isocyanophenyl)pyrido[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: 140799331
• Molecular Formula: C42H22N6
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.19
• IUPAC Name: 28-[4-(3-isocyanophenyl)pyrido[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+]c1cccc(-c2nc(-n3c4ccccc4c4cc5c6ccccc6n6c7ccc8ccccc8c7c(c43)c56)nc3cccnc23)c1
• InChI: InChI=1S/C42H22N6/c1-43-26-12-8-11-25(22-26)38-39-32(16-9-21-44-39)45-42(46-38)48-34-18-7-5-15-29(34)31-23-30-28-14-4-6-17-33(28)47-35-20-19-24-10-2-3-13-27(24)36(35)37(40(30)47)41(31)48/h2-23H
• InChIKey: RCHFRQKXSRKVBY-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 52.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	10.64
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-(3-isocyanophenyl)pyrido[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-(3-isocyanophenyl)pyrido[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 140799331) is 28-[4-(3-isocyanophenyl)pyrido[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-(3-isocyanophenyl)pyrido[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-(3-isocyanophenyl)pyrido[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+]c1cccc(-c2nc(-n3c4ccccc4c4cc5c6ccccc6n6c7ccc8ccccc8c7c(c43)c56)nc3cccnc23)c1.

What is the InChIKey of 28-[4-(3-isocyanophenyl)pyrido[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 RCHFRQKXSRKVBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H22N6/c1-43-26-12-8-11-25(22-26)38-39-32(16-9-21-44-39)45-42(46-38)48-34-18-7-5-15-29(34)31-23-30-28-14-4-6-17-33(28)47-35-20-19-24-10-2-3-13-27(24)36(35)37(40(30)47)41(31)48/h2-23H.

What are the key properties of 28-[4-(3-isocyanophenyl)pyrido[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-(3-isocyanophenyl)pyrido[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 610.68 g/mol, XLogP of 10.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 28-[4-(3-isocyanophenyl)pyrido[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 140799331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).