(1E,3Z)-5-phenyl-2-[3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]hexa-1,3,5-trien-1-amine

C52H37N5 — CID 88556449

About (1E,3Z)-5-phenyl-2-[3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]hexa-1,3,5-trien-1-amine

(1E,3Z)-5-phenyl-2-[3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]hexa-1,3,5-trien-1-amine (PubChem CID 88556449) has the molecular formula C52H37N5 and a molecular weight of 731.90 g/mol. Its IUPAC name is (1E,3Z)-5-phenyl-2-[3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]hexa-1,3,5-trien-1-amine.

Molecular Properties

• Compound Name: (1E,3Z)-5-phenyl-2-[3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]hexa-1,3,5-trien-1-amine
• PubChem CID: 88556449
• Molecular Formula: C52H37N5
• Molecular Weight: 731.90 g/mol
• Exact Mass: 731.30
• IUPAC Name: (1E,3Z)-5-phenyl-2-[3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]hexa-1,3,5-trien-1-amine
• SMILES: C=C(/C=C\C(=C/N)c1cccc(-c2ccnc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)n2)c1)c1ccccc1
• InChI: InChI=1S/C52H37N5/c1-35(36-13-4-2-5-14-36)23-24-41(34-53)37-15-12-16-40(31-37)47-29-30-54-52(55-47)57-49-22-11-9-20-44(49)46-33-39(26-28-51(46)57)38-25-27-50-45(32-38)43-19-8-10-21-48(43)56(50)42-17-6-3-7-18-42/h2-34H,1,53H2/b24-23-,41-34+
• InChIKey: CLWGTPPBDANHMM-XDHBZISRSA-N
• XLogP: 12.57
• TPSA: 61.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.90
LogP ≤ 5	12.57
H-Bond Donors ≤ 5	1
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 (1E,3Z)-5-phenyl-2-[3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]hexa-1,3,5-trien-1-amine?

The IUPAC name of (1E,3Z)-5-phenyl-2-[3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]hexa-1,3,5-trien-1-amine (CID 88556449) is (1E,3Z)-5-phenyl-2-[3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]hexa-1,3,5-trien-1-amine.

What is the SMILES notation for (1E,3Z)-5-phenyl-2-[3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]hexa-1,3,5-trien-1-amine?

The canonical SMILES for (1E,3Z)-5-phenyl-2-[3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]hexa-1,3,5-trien-1-amine is C=C(/C=C\C(=C/N)c1cccc(-c2ccnc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)n2)c1)c1ccccc1.

What is the InChIKey of (1E,3Z)-5-phenyl-2-[3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]hexa-1,3,5-trien-1-amine?

The InChIKey is CLWGTPPBDANHMM-XDHBZISRSA-N. The full InChI is InChI=1S/C52H37N5/c1-35(36-13-4-2-5-14-36)23-24-41(34-53)37-15-12-16-40(31-37)47-29-30-54-52(55-47)57-49-22-11-9-20-44(49)46-33-39(26-28-51(46)57)38-25-27-50-45(32-38)43-19-8-10-21-48(43)56(50)42-17-6-3-7-18-42/h2-34H,1,53H2/b24-23-,41-34+.

What are the key properties of (1E,3Z)-5-phenyl-2-[3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]hexa-1,3,5-trien-1-amine?

(1E,3Z)-5-phenyl-2-[3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]hexa-1,3,5-trien-1-amine has a molecular weight of 731.90 g/mol, XLogP of 12.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,3Z)-5-phenyl-2-[3-[2-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-4-yl]phenyl]hexa-1,3,5-trien-1-amine is sourced from PubChem (CID 88556449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).