2-[7-[3-[4-ethenyl-5-methyl-6-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]benzo[g]carbazol-8-yl]-10-phenylphenoxazine

C60H42N4O — CID 142324089

About 2-[7-[3-[4-ethenyl-5-methyl-6-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]benzo[g]carbazol-8-yl]-10-phenylphenoxazine

2-[7-[3-[4-ethenyl-5-methyl-6-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]benzo[g]carbazol-8-yl]-10-phenylphenoxazine (PubChem CID 142324089) has the molecular formula C60H42N4O and a molecular weight of 835.02 g/mol. Its IUPAC name is 2-[7-[3-[4-ethenyl-5-methyl-6-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]benzo[g]carbazol-8-yl]-10-phenylphenoxazine.

Molecular Properties

• Compound Name: 2-[7-[3-[4-ethenyl-5-methyl-6-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]benzo[g]carbazol-8-yl]-10-phenylphenoxazine
• PubChem CID: 142324089
• Molecular Formula: C60H42N4O
• Molecular Weight: 835.02 g/mol
• Exact Mass: 834.34
• IUPAC Name: 2-[7-[3-[4-ethenyl-5-methyl-6-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]benzo[g]carbazol-8-yl]-10-phenylphenoxazine
• SMILES: C=Cc1nc(-c2cccc(-n3c4ccc5ccccc5c4c4cccc(-c5ccc6c(c5)N(c5ccccc5)c5ccccc5O6)c43)c2)nc(C2=CC=C(c3ccccc3)CC=C2)c1C
• InChI: InChI=1S/C60H42N4O/c1-3-51-39(2)58(43-21-14-20-41(31-32-43)40-17-6-4-7-18-40)62-60(61-51)45-22-15-25-47(37-45)64-53-35-33-42-19-10-11-26-48(42)57(53)50-28-16-27-49(59(50)64)44-34-36-56-54(38-44)63(46-23-8-5-9-24-46)52-29-12-13-30-55(52)65-56/h3-19,21-38H,1,20H2,2H3
• InChIKey: KNTYQILWMDVJQV-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 43.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.02
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[7-[3-[4-ethenyl-5-methyl-6-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]benzo[g]carbazol-8-yl]-10-phenylphenoxazine?

The IUPAC name of 2-[7-[3-[4-ethenyl-5-methyl-6-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]benzo[g]carbazol-8-yl]-10-phenylphenoxazine (CID 142324089) is 2-[7-[3-[4-ethenyl-5-methyl-6-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]benzo[g]carbazol-8-yl]-10-phenylphenoxazine.

What is the SMILES notation for 2-[7-[3-[4-ethenyl-5-methyl-6-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]benzo[g]carbazol-8-yl]-10-phenylphenoxazine?

The canonical SMILES for 2-[7-[3-[4-ethenyl-5-methyl-6-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]benzo[g]carbazol-8-yl]-10-phenylphenoxazine is C=Cc1nc(-c2cccc(-n3c4ccc5ccccc5c4c4cccc(-c5ccc6c(c5)N(c5ccccc5)c5ccccc5O6)c43)c2)nc(C2=CC=C(c3ccccc3)CC=C2)c1C.

What is the InChIKey of 2-[7-[3-[4-ethenyl-5-methyl-6-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]benzo[g]carbazol-8-yl]-10-phenylphenoxazine?

The InChIKey is KNTYQILWMDVJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N4O/c1-3-51-39(2)58(43-21-14-20-41(31-32-43)40-17-6-4-7-18-40)62-60(61-51)45-22-15-25-47(37-45)64-53-35-33-42-19-10-11-26-48(42)57(53)50-28-16-27-49(59(50)64)44-34-36-56-54(38-44)63(46-23-8-5-9-24-46)52-29-12-13-30-55(52)65-56/h3-19,21-38H,1,20H2,2H3.

What are the key properties of 2-[7-[3-[4-ethenyl-5-methyl-6-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]benzo[g]carbazol-8-yl]-10-phenylphenoxazine?

2-[7-[3-[4-ethenyl-5-methyl-6-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]benzo[g]carbazol-8-yl]-10-phenylphenoxazine has a molecular weight of 835.02 g/mol, XLogP of 16.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[3-[4-ethenyl-5-methyl-6-(4-phenylcyclohepta-1,3,6-trien-1-yl)pyrimidin-2-yl]phenyl]benzo[g]carbazol-8-yl]-10-phenylphenoxazine is sourced from PubChem (CID 142324089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).