8-[9-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]benzo[c]chromen-6-one

C40H28N4O2 — CID 155131112

About 8-[9-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]benzo[c]chromen-6-one

8-[9-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]benzo[c]chromen-6-one (PubChem CID 155131112) has the molecular formula C40H28N4O2 and a molecular weight of 596.69 g/mol. Its IUPAC name is 8-[9-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]benzo[c]chromen-6-one.

Molecular Properties

• Compound Name: 8-[9-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]benzo[c]chromen-6-one
• PubChem CID: 155131112
• Molecular Formula: C40H28N4O2
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.22
• IUPAC Name: 8-[9-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]benzo[c]chromen-6-one
• SMILES: C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c(=O)oc4ccccc45)ccc32)n1
• InChI: InChI=1S/C40H28N4O2/c1-3-12-25(4-2)37-41-38(26-13-6-5-7-14-26)43-40(42-37)44-34-17-10-8-15-30(34)32-23-28(20-22-35(32)44)27-19-21-29-31-16-9-11-18-36(31)46-39(45)33(29)24-27/h3-24H,1-2H3/b12-3-,25-4+
• InChIKey: MQAKCCBWBKYBOH-HYXJCTBNSA-N
• XLogP: 9.54
• TPSA: 73.81 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[9-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]benzo[c]chromen-6-one?

The IUPAC name of 8-[9-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]benzo[c]chromen-6-one (CID 155131112) is 8-[9-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]benzo[c]chromen-6-one.

What is the SMILES notation for 8-[9-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]benzo[c]chromen-6-one?

The canonical SMILES for 8-[9-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]benzo[c]chromen-6-one is C/C=C\C(=C/C)c1nc(-c2ccccc2)nc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c(=O)oc4ccccc45)ccc32)n1.

What is the InChIKey of 8-[9-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]benzo[c]chromen-6-one?

The InChIKey is MQAKCCBWBKYBOH-HYXJCTBNSA-N. The full InChI is InChI=1S/C40H28N4O2/c1-3-12-25(4-2)37-41-38(26-13-6-5-7-14-26)43-40(42-37)44-34-17-10-8-15-30(34)32-23-28(20-22-35(32)44)27-19-21-29-31-16-9-11-18-36(31)46-39(45)33(29)24-27/h3-24H,1-2H3/b12-3-,25-4+.

What are the key properties of 8-[9-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]benzo[c]chromen-6-one?

8-[9-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]benzo[c]chromen-6-one has a molecular weight of 596.69 g/mol, XLogP of 9.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[9-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-3-yl]benzo[c]chromen-6-one is sourced from PubChem (CID 155131112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).