30-[3-(3-phenyl-1,2-dihydroquinoxalin-2-yl)-1,2-dihydropyridin-6-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.05,10.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23(28),24,26-tetradecaene

C47H31N5 — CID 129200038

About 30-[3-(3-phenyl-1,2-dihydroquinoxalin-2-yl)-1,2-dihydropyridin-6-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.05,10.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23(28),24,26-tetradecaene

30-[3-(3-phenyl-1,2-dihydroquinoxalin-2-yl)-1,2-dihydropyridin-6-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.05,10.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23(28),24,26-tetradecaene (PubChem CID 129200038) has the molecular formula C47H31N5 and a molecular weight of 665.80 g/mol. Its IUPAC name is 30-[3-(3-phenyl-1,2-dihydroquinoxalin-2-yl)-1,2-dihydropyridin-6-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.05,10.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23(28),24,26-tetradecaene.

Molecular Properties

• Compound Name: 30-[3-(3-phenyl-1,2-dihydroquinoxalin-2-yl)-1,2-dihydropyridin-6-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.05,10.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23(28),24,26-tetradecaene
• PubChem CID: 129200038
• Molecular Formula: C47H31N5
• Molecular Weight: 665.80 g/mol
• Exact Mass: 665.26
• IUPAC Name: 30-[3-(3-phenyl-1,2-dihydroquinoxalin-2-yl)-1,2-dihydropyridin-6-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.05,10.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23(28),24,26-tetradecaene
• SMILES: C1=C(C2Nc3ccccc3N=C2c2ccccc2)CNC(n2c3cccc4c5cccc6c7c8ccccc8ccc7n(c7cccc2c7c43)c56)=C1
• InChI: InChI=1S/C47H31N5/c1-2-12-29(13-3-1)45-46(50-36-19-7-6-18-35(36)49-45)30-24-26-41(48-27-30)51-37-20-9-15-32-33-16-8-17-34-42-31-14-5-4-11-28(31)23-25-40(42)52(47(33)34)39-22-10-21-38(51)44(39)43(32)37/h1-26,46,48,50H,27H2
• InChIKey: YYRSBJMEDBEKPI-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 45.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.80
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 30-[3-(3-phenyl-1,2-dihydroquinoxalin-2-yl)-1,2-dihydropyridin-6-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.05,10.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23(28),24,26-tetradecaene?

The IUPAC name of 30-[3-(3-phenyl-1,2-dihydroquinoxalin-2-yl)-1,2-dihydropyridin-6-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.05,10.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23(28),24,26-tetradecaene (CID 129200038) is 30-[3-(3-phenyl-1,2-dihydroquinoxalin-2-yl)-1,2-dihydropyridin-6-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.05,10.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23(28),24,26-tetradecaene.

What is the SMILES notation for 30-[3-(3-phenyl-1,2-dihydroquinoxalin-2-yl)-1,2-dihydropyridin-6-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.05,10.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23(28),24,26-tetradecaene?

The canonical SMILES for 30-[3-(3-phenyl-1,2-dihydroquinoxalin-2-yl)-1,2-dihydropyridin-6-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.05,10.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23(28),24,26-tetradecaene is C1=C(C2Nc3ccccc3N=C2c2ccccc2)CNC(n2c3cccc4c5cccc6c7c8ccccc8ccc7n(c7cccc2c7c43)c56)=C1.

What is the InChIKey of 30-[3-(3-phenyl-1,2-dihydroquinoxalin-2-yl)-1,2-dihydropyridin-6-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.05,10.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23(28),24,26-tetradecaene?

The InChIKey is YYRSBJMEDBEKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N5/c1-2-12-29(13-3-1)45-46(50-36-19-7-6-18-35(36)49-45)30-24-26-41(48-27-30)51-37-20-9-15-32-33-16-8-17-34-42-31-14-5-4-11-28(31)23-25-40(42)52(47(33)34)39-22-10-21-38(51)44(39)43(32)37/h1-26,46,48,50H,27H2.

What are the key properties of 30-[3-(3-phenyl-1,2-dihydroquinoxalin-2-yl)-1,2-dihydropyridin-6-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.05,10.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23(28),24,26-tetradecaene?

30-[3-(3-phenyl-1,2-dihydroquinoxalin-2-yl)-1,2-dihydropyridin-6-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.05,10.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23(28),24,26-tetradecaene has a molecular weight of 665.80 g/mol, XLogP of 11.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 30-[3-(3-phenyl-1,2-dihydroquinoxalin-2-yl)-1,2-dihydropyridin-6-yl]-1,30-diazaoctacyclo[14.12.1.121,24.02,11.05,10.012,29.017,22.023,28]triaconta-2(11),3,5,7,9,12,14,16(29),17(22),18,20,23(28),24,26-tetradecaene is sourced from PubChem (CID 129200038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).