9-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene

C41H23N5 — CID 130260229

About 9-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene

9-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene (PubChem CID 130260229) has the molecular formula C41H23N5 and a molecular weight of 585.67 g/mol. Its IUPAC name is 9-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene.

Molecular Properties

• Compound Name: 9-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
• PubChem CID: 130260229
• Molecular Formula: C41H23N5
• Molecular Weight: 585.67 g/mol
• Exact Mass: 585.20
• IUPAC Name: 9-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
• SMILES: c1ccc(-c2nc(-n3c4ccccc4c4c5c6c7ccccc7ccc6n6c7ccccc7c(cc43)c56)nc3cccnc23)cc1
• InChI: InChI=1S/C41H23N5/c1-2-12-25(13-3-1)38-39-30(17-10-22-42-39)43-41(44-38)46-32-19-9-7-16-28(32)36-34(46)23-29-27-15-6-8-18-31(27)45-33-21-20-24-11-4-5-14-26(24)35(33)37(36)40(29)45/h1-23H
• InChIKey: RLKURFHQIKYYFX-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.67
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The IUPAC name of 9-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene (CID 130260229) is 9-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene.

What is the SMILES notation for 9-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The canonical SMILES for 9-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene is c1ccc(-c2nc(-n3c4ccccc4c4c5c6c7ccccc7ccc6n6c7ccccc7c(cc43)c56)nc3cccnc23)cc1.

What is the InChIKey of 9-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

The InChIKey is RLKURFHQIKYYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N5/c1-2-12-25(13-3-1)38-39-30(17-10-22-42-39)43-41(44-38)46-32-19-9-7-16-28(32)36-34(46)23-29-27-15-6-8-18-31(27)45-33-21-20-24-11-4-5-14-26(24)35(33)37(36)40(29)45/h1-23H.

What are the key properties of 9-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene?

9-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene has a molecular weight of 585.67 g/mol, XLogP of 10.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-phenylpyrido[3,2-d]pyrimidin-2-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene is sourced from PubChem (CID 130260229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).