buta-1,3-diene;12-[4-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-5-phenylindolo[3,2-c]carbazole;ethane

C51H47N5 — CID 145387056

About buta-1,3-diene;12-[4-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-5-phenylindolo[3,2-c]carbazole;ethane

buta-1,3-diene;12-[4-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-5-phenylindolo[3,2-c]carbazole;ethane (PubChem CID 145387056) has the molecular formula C51H47N5 and a molecular weight of 729.97 g/mol. Its IUPAC name is buta-1,3-diene;12-[4-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-5-phenylindolo[3,2-c]carbazole;ethane.

Molecular Properties

• Compound Name: buta-1,3-diene;12-[4-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-5-phenylindolo[3,2-c]carbazole;ethane
• PubChem CID: 145387056
• Molecular Formula: C51H47N5
• Molecular Weight: 729.97 g/mol
• Exact Mass: 729.38
• IUPAC Name: buta-1,3-diene;12-[4-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-5-phenylindolo[3,2-c]carbazole;ethane
• SMILES: C1=C(C2N=C(c3ccccc3)NC(c3ccccc3)N2)CCC(n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)=C1.C=CC=C.CC
• InChI: InChI=1S/C45H35N5.C4H6.C2H6/c1-4-14-30(15-5-1)43-46-44(31-16-6-2-7-17-31)48-45(47-43)32-24-26-34(27-25-32)50-38-22-12-10-20-35(38)36-28-29-40-41(42(36)50)37-21-11-13-23-39(37)49(40)33-18-8-3-9-19-33;1-3-4-2;1-2/h1-24,26,28-29,43,45,47H,25,27H2,(H,46,48);3-4H,1-2H2;1-2H3
• InChIKey: YQJYDFGYQGDTHP-UHFFFAOYSA-N
• XLogP: 12.50
• TPSA: 46.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.97
LogP ≤ 5	12.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;12-[4-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-5-phenylindolo[3,2-c]carbazole;ethane?

The IUPAC name of buta-1,3-diene;12-[4-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-5-phenylindolo[3,2-c]carbazole;ethane (CID 145387056) is buta-1,3-diene;12-[4-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-5-phenylindolo[3,2-c]carbazole;ethane.

What is the SMILES notation for buta-1,3-diene;12-[4-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-5-phenylindolo[3,2-c]carbazole;ethane?

The canonical SMILES for buta-1,3-diene;12-[4-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-5-phenylindolo[3,2-c]carbazole;ethane is C1=C(C2N=C(c3ccccc3)NC(c3ccccc3)N2)CCC(n2c3ccccc3c3ccc4c(c5ccccc5n4-c4ccccc4)c32)=C1.C=CC=C.CC.

What is the InChIKey of buta-1,3-diene;12-[4-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-5-phenylindolo[3,2-c]carbazole;ethane?

The InChIKey is YQJYDFGYQGDTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N5.C4H6.C2H6/c1-4-14-30(15-5-1)43-46-44(31-16-6-2-7-17-31)48-45(47-43)32-24-26-34(27-25-32)50-38-22-12-10-20-35(38)36-28-29-40-41(42(36)50)37-21-11-13-23-39(37)49(40)33-18-8-3-9-19-33;1-3-4-2;1-2/h1-24,26,28-29,43,45,47H,25,27H2,(H,46,48);3-4H,1-2H2;1-2H3.

What are the key properties of buta-1,3-diene;12-[4-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-5-phenylindolo[3,2-c]carbazole;ethane?

buta-1,3-diene;12-[4-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-5-phenylindolo[3,2-c]carbazole;ethane has a molecular weight of 729.97 g/mol, XLogP of 12.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for buta-1,3-diene;12-[4-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)cyclohexa-1,3-dien-1-yl]-5-phenylindolo[3,2-c]carbazole;ethane is sourced from PubChem (CID 145387056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).