5',5'-diethyl-2'-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-3'-phenylspiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene-10,4'-3aH-[1,2,4]triazolo[1,5-a]quinoline]

C38H37N7 — CID 145283549

About 5',5'-diethyl-2'-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-3'-phenylspiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene-10,4'-3aH-[1,2,4]triazolo[1,5-a]quinoline]

5',5'-diethyl-2'-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-3'-phenylspiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene-10,4'-3aH-[1,2,4]triazolo[1,5-a]quinoline] (PubChem CID 145283549) has the molecular formula C38H37N7 and a molecular weight of 591.76 g/mol. Its IUPAC name is 5',5'-diethyl-2'-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-3'-phenylspiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene-10,4'-3aH-[1,2,4]triazolo[1,5-a]quinoline].

Molecular Properties

• Compound Name: 5',5'-diethyl-2'-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-3'-phenylspiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene-10,4'-3aH-[1,2,4]triazolo[1,5-a]quinoline]
• PubChem CID: 145283549
• Molecular Formula: C38H37N7
• Molecular Weight: 591.76 g/mol
• Exact Mass: 591.31
• IUPAC Name: 5',5'-diethyl-2'-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-3'-phenylspiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene-10,4'-3aH-[1,2,4]triazolo[1,5-a]quinoline]
• SMILES: C=C/C=C(\C=C)C1=NN2c3ccccc3C(CC)(CC)C3(c4ccccc4N4c5nccnc5N(C)C43)C2N1c1ccccc1
• InChI: InChI=1S/C38H37N7/c1-6-17-26(7-2)32-41-45-31-23-16-13-20-28(31)37(8-3,9-4)38(36(45)43(32)27-18-11-10-12-19-27)29-21-14-15-22-30(29)44-34-33(39-24-25-40-34)42(5)35(38)44/h6-7,10-25,35-36H,1-2,8-9H2,3-5H3/b26-17+
• InChIKey: QVXGGPBSRPBMSM-YZSQISJMSA-N
• XLogP: 7.68
• TPSA: 51.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.76
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5',5'-diethyl-2'-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-3'-phenylspiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene-10,4'-3aH-[1,2,4]triazolo[1,5-a]quinoline]?

The IUPAC name of 5',5'-diethyl-2'-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-3'-phenylspiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene-10,4'-3aH-[1,2,4]triazolo[1,5-a]quinoline] (CID 145283549) is 5',5'-diethyl-2'-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-3'-phenylspiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene-10,4'-3aH-[1,2,4]triazolo[1,5-a]quinoline].

What is the SMILES notation for 5',5'-diethyl-2'-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-3'-phenylspiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene-10,4'-3aH-[1,2,4]triazolo[1,5-a]quinoline]?

The canonical SMILES for 5',5'-diethyl-2'-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-3'-phenylspiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene-10,4'-3aH-[1,2,4]triazolo[1,5-a]quinoline] is C=C/C=C(\C=C)C1=NN2c3ccccc3C(CC)(CC)C3(c4ccccc4N4c5nccnc5N(C)C43)C2N1c1ccccc1.

What is the InChIKey of 5',5'-diethyl-2'-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-3'-phenylspiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene-10,4'-3aH-[1,2,4]triazolo[1,5-a]quinoline]?

The InChIKey is QVXGGPBSRPBMSM-YZSQISJMSA-N. The full InChI is InChI=1S/C38H37N7/c1-6-17-26(7-2)32-41-45-31-23-16-13-20-28(31)37(8-3,9-4)38(36(45)43(32)27-18-11-10-12-19-27)29-21-14-15-22-30(29)44-34-33(39-24-25-40-34)42(5)35(38)44/h6-7,10-25,35-36H,1-2,8-9H2,3-5H3/b26-17+.

What are the key properties of 5',5'-diethyl-2'-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-3'-phenylspiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene-10,4'-3aH-[1,2,4]triazolo[1,5-a]quinoline]?

5',5'-diethyl-2'-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-3'-phenylspiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene-10,4'-3aH-[1,2,4]triazolo[1,5-a]quinoline] has a molecular weight of 591.76 g/mol, XLogP of 7.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5',5'-diethyl-2'-[(3E)-hexa-1,3,5-trien-3-yl]-8-methyl-3'-phenylspiro[1,3,6,8-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2,4,6,11,13,15-hexaene-10,4'-3aH-[1,2,4]triazolo[1,5-a]quinoline] is sourced from PubChem (CID 145283549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).