ethane;11-(4-methyl-3-phenyl-4a,5,6,8a-tetrahydro-1H-quinoxalin-2-yl)-1,11-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.025,32.026,31]dotriaconta-2(14),3,5(10),6,12,15,17,19,21,23,25(32),26,28,30-tetradecaene

C47H42N4 — CID 145272778

About ethane;11-(4-methyl-3-phenyl-4a,5,6,8a-tetrahydro-1H-quinoxalin-2-yl)-1,11-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.025,32.026,31]dotriaconta-2(14),3,5(10),6,12,15,17,19,21,23,25(32),26,28,30-tetradecaene

ethane;11-(4-methyl-3-phenyl-4a,5,6,8a-tetrahydro-1H-quinoxalin-2-yl)-1,11-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.025,32.026,31]dotriaconta-2(14),3,5(10),6,12,15,17,19,21,23,25(32),26,28,30-tetradecaene (PubChem CID 145272778) has the molecular formula C47H42N4 and a molecular weight of 662.88 g/mol. Its IUPAC name is ethane;11-(4-methyl-3-phenyl-4a,5,6,8a-tetrahydro-1H-quinoxalin-2-yl)-1,11-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.025,32.026,31]dotriaconta-2(14),3,5(10),6,12,15,17,19,21,23,25(32),26,28,30-tetradecaene.

Molecular Properties

• Compound Name: ethane;11-(4-methyl-3-phenyl-4a,5,6,8a-tetrahydro-1H-quinoxalin-2-yl)-1,11-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.025,32.026,31]dotriaconta-2(14),3,5(10),6,12,15,17,19,21,23,25(32),26,28,30-tetradecaene
• PubChem CID: 145272778
• Molecular Formula: C47H42N4
• Molecular Weight: 662.88 g/mol
• Exact Mass: 662.34
• IUPAC Name: ethane;11-(4-methyl-3-phenyl-4a,5,6,8a-tetrahydro-1H-quinoxalin-2-yl)-1,11-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.025,32.026,31]dotriaconta-2(14),3,5(10),6,12,15,17,19,21,23,25(32),26,28,30-tetradecaene
• SMILES: CC.CN1C(c2ccccc2)=C(n2c3c(c4cc5c(cc42)-c2ccccc2-c2cccc4c6ccccc6n-5c24)C=CCC3)NC2C=CCCC21
• InChI: InChI=1S/C45H36N4.C2H6/c1-47-40-25-12-9-22-37(40)46-45(43(47)28-14-3-2-4-15-28)49-39-24-11-8-19-32(39)36-27-41-35(26-42(36)49)30-17-6-5-16-29(30)33-20-13-21-34-31-18-7-10-23-38(31)48(41)44(33)34;1-2/h2-10,13-23,26-27,37,40,46H,11-12,24-25H2,1H3;1-2H3
• InChIKey: GKHKOTWZECCUAL-UHFFFAOYSA-N
• XLogP: 11.28
• TPSA: 25.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.88
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;11-(4-methyl-3-phenyl-4a,5,6,8a-tetrahydro-1H-quinoxalin-2-yl)-1,11-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.025,32.026,31]dotriaconta-2(14),3,5(10),6,12,15,17,19,21,23,25(32),26,28,30-tetradecaene?

The IUPAC name of ethane;11-(4-methyl-3-phenyl-4a,5,6,8a-tetrahydro-1H-quinoxalin-2-yl)-1,11-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.025,32.026,31]dotriaconta-2(14),3,5(10),6,12,15,17,19,21,23,25(32),26,28,30-tetradecaene (CID 145272778) is ethane;11-(4-methyl-3-phenyl-4a,5,6,8a-tetrahydro-1H-quinoxalin-2-yl)-1,11-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.025,32.026,31]dotriaconta-2(14),3,5(10),6,12,15,17,19,21,23,25(32),26,28,30-tetradecaene.

What is the SMILES notation for ethane;11-(4-methyl-3-phenyl-4a,5,6,8a-tetrahydro-1H-quinoxalin-2-yl)-1,11-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.025,32.026,31]dotriaconta-2(14),3,5(10),6,12,15,17,19,21,23,25(32),26,28,30-tetradecaene?

The canonical SMILES for ethane;11-(4-methyl-3-phenyl-4a,5,6,8a-tetrahydro-1H-quinoxalin-2-yl)-1,11-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.025,32.026,31]dotriaconta-2(14),3,5(10),6,12,15,17,19,21,23,25(32),26,28,30-tetradecaene is CC.CN1C(c2ccccc2)=C(n2c3c(c4cc5c(cc42)-c2ccccc2-c2cccc4c6ccccc6n-5c24)C=CCC3)NC2C=CCCC21.

What is the InChIKey of ethane;11-(4-methyl-3-phenyl-4a,5,6,8a-tetrahydro-1H-quinoxalin-2-yl)-1,11-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.025,32.026,31]dotriaconta-2(14),3,5(10),6,12,15,17,19,21,23,25(32),26,28,30-tetradecaene?

The InChIKey is GKHKOTWZECCUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N4.C2H6/c1-47-40-25-12-9-22-37(40)46-45(43(47)28-14-3-2-4-15-28)49-39-24-11-8-19-32(39)36-27-41-35(26-42(36)49)30-17-6-5-16-29(30)33-20-13-21-34-31-18-7-10-23-38(31)48(41)44(33)34;1-2/h2-10,13-23,26-27,37,40,46H,11-12,24-25H2,1H3;1-2H3.

What are the key properties of ethane;11-(4-methyl-3-phenyl-4a,5,6,8a-tetrahydro-1H-quinoxalin-2-yl)-1,11-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.025,32.026,31]dotriaconta-2(14),3,5(10),6,12,15,17,19,21,23,25(32),26,28,30-tetradecaene?

ethane;11-(4-methyl-3-phenyl-4a,5,6,8a-tetrahydro-1H-quinoxalin-2-yl)-1,11-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.025,32.026,31]dotriaconta-2(14),3,5(10),6,12,15,17,19,21,23,25(32),26,28,30-tetradecaene has a molecular weight of 662.88 g/mol, XLogP of 11.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;11-(4-methyl-3-phenyl-4a,5,6,8a-tetrahydro-1H-quinoxalin-2-yl)-1,11-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.025,32.026,31]dotriaconta-2(14),3,5(10),6,12,15,17,19,21,23,25(32),26,28,30-tetradecaene is sourced from PubChem (CID 145272778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).