4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine

C58H38N4O — CID 166726568

About 4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine

4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 166726568) has the molecular formula C58H38N4O and a molecular weight of 806.97 g/mol. Its IUPAC name is 4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 166726568
• Molecular Formula: C58H38N4O
• Molecular Weight: 806.97 g/mol
• Exact Mass: 806.30
• IUPAC Name: 4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
• SMILES: C1=CCCC(c2nc(-c3ccccc3)nc3c2oc2ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6cccc(-c7ccccc7)c6)ccc54)cc23)=C1
• InChI: InChI=1S/C58H38N4O/c1-4-15-37(16-5-1)40-21-14-22-43(33-40)61-50-25-12-10-23-45(50)47-34-41(27-30-52(47)61)42-28-31-53-48(35-42)46-24-11-13-26-51(46)62(53)44-29-32-54-49(36-44)56-57(63-54)55(38-17-6-2-7-18-38)59-58(60-56)39-19-8-3-9-20-39/h1-6,8-17,19-36H,7,18H2
• InChIKey: SSGBZPNFOBRTMS-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 48.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.97
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine (CID 166726568) is 4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine is C1=CCCC(c2nc(-c3ccccc3)nc3c2oc2ccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6cccc(-c7ccccc7)c6)ccc54)cc23)=C1.

What is the InChIKey of 4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is SSGBZPNFOBRTMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N4O/c1-4-15-37(16-5-1)40-21-14-22-43(33-40)61-50-25-12-10-23-45(50)47-34-41(27-30-52(47)61)42-28-31-53-48(35-42)46-24-11-13-26-51(46)62(53)44-29-32-54-49(36-44)56-57(63-54)55(38-17-6-2-7-18-38)59-58(60-56)39-19-8-3-9-20-39/h1-6,8-17,19-36H,7,18H2.

What are the key properties of 4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine?

4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 806.97 g/mol, XLogP of 15.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexa-1,3-dien-1-yl-2-phenyl-8-[3-[9-(3-phenylphenyl)carbazol-3-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 166726568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).