3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylcyclohexa-1,3-dien-1-yl]carbazole

C54H51N3 — CID 177276947

About 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylcyclohexa-1,3-dien-1-yl]carbazole

3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylcyclohexa-1,3-dien-1-yl]carbazole (PubChem CID 177276947) has the molecular formula C54H51N3 and a molecular weight of 742.02 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylcyclohexa-1,3-dien-1-yl]carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylcyclohexa-1,3-dien-1-yl]carbazole
• PubChem CID: 177276947
• Molecular Formula: C54H51N3
• Molecular Weight: 742.02 g/mol
• Exact Mass: 741.41
• IUPAC Name: 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylcyclohexa-1,3-dien-1-yl]carbazole
• SMILES: C=C/C=C(\C=C)C1CC(c2nc(-c3ccccc3)cc(-c3ccccc3)n2)=CC(c2ccccc2)=C1n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21
• InChI: InChI=1S/C54H51N3/c1-9-20-36(10-2)43-31-40(52-55-47(38-23-16-12-17-24-38)35-48(56-52)39-25-18-13-19-26-39)32-44(37-21-14-11-15-22-37)51(43)57-49-29-27-41(53(3,4)5)33-45(49)46-34-42(54(6,7)8)28-30-50(46)57/h9-30,32-35,43H,1-2,31H2,3-8H3/b36-20+
• InChIKey: KPGVTXFWIVNQOK-ZSNJKBEMSA-N
• XLogP: 14.28
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.02
LogP ≤ 5	14.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylcyclohexa-1,3-dien-1-yl]carbazole?

The IUPAC name of 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylcyclohexa-1,3-dien-1-yl]carbazole (CID 177276947) is 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylcyclohexa-1,3-dien-1-yl]carbazole.

What is the SMILES notation for 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylcyclohexa-1,3-dien-1-yl]carbazole?

The canonical SMILES for 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylcyclohexa-1,3-dien-1-yl]carbazole is C=C/C=C(\C=C)C1CC(c2nc(-c3ccccc3)cc(-c3ccccc3)n2)=CC(c2ccccc2)=C1n1c2ccc(C(C)(C)C)cc2c2cc(C(C)(C)C)ccc21.

What is the InChIKey of 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylcyclohexa-1,3-dien-1-yl]carbazole?

The InChIKey is KPGVTXFWIVNQOK-ZSNJKBEMSA-N. The full InChI is InChI=1S/C54H51N3/c1-9-20-36(10-2)43-31-40(52-55-47(38-23-16-12-17-24-38)35-48(56-52)39-25-18-13-19-26-39)32-44(37-21-14-11-15-22-37)51(43)57-49-29-27-41(53(3,4)5)33-45(49)46-34-42(54(6,7)8)28-30-50(46)57/h9-30,32-35,43H,1-2,31H2,3-8H3/b36-20+.

What are the key properties of 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylcyclohexa-1,3-dien-1-yl]carbazole?

3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylcyclohexa-1,3-dien-1-yl]carbazole has a molecular weight of 742.02 g/mol, XLogP of 14.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-[4-(4,6-diphenylpyrimidin-2-yl)-6-[(3E)-hexa-1,3,5-trien-3-yl]-2-phenylcyclohexa-1,3-dien-1-yl]carbazole is sourced from PubChem (CID 177276947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).