5'-phenyl-2'-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]

C58H43N3 — CID 154947532

About 5'-phenyl-2'-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]

5'-phenyl-2'-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole] (PubChem CID 154947532) has the molecular formula C58H43N3 and a molecular weight of 782.00 g/mol. Its IUPAC name is 5'-phenyl-2'-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole].

Molecular Properties

• Compound Name: 5'-phenyl-2'-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]
• PubChem CID: 154947532
• Molecular Formula: C58H43N3
• Molecular Weight: 782.00 g/mol
• Exact Mass: 781.35
• IUPAC Name: 5'-phenyl-2'-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4cccc(-c5ccc6c(c5)c5cc7c(cc5n6-c5ccccc5)-c5ccccc5C75CCCCC5)c4)n3)cc2)cc1
• InChI: InChI=1S/C58H43N3/c1-5-16-39(17-6-1)40-26-28-42(29-27-40)57-59-53(41-18-7-2-8-19-41)38-54(60-57)45-21-15-20-43(34-45)44-30-31-55-49(35-44)50-36-52-48(37-56(50)61(55)46-22-9-3-10-23-46)47-24-11-12-25-51(47)58(52)32-13-4-14-33-58/h1-3,5-12,15-31,34-38H,4,13-14,32-33H2
• InChIKey: ZIINMUBXAJYLKX-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.00
LogP ≤ 5	15.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5'-phenyl-2'-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]?

The IUPAC name of 5'-phenyl-2'-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole] (CID 154947532) is 5'-phenyl-2'-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole].

What is the SMILES notation for 5'-phenyl-2'-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]?

The canonical SMILES for 5'-phenyl-2'-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole] is c1ccc(-c2ccc(-c3nc(-c4ccccc4)cc(-c4cccc(-c5ccc6c(c5)c5cc7c(cc5n6-c5ccccc5)-c5ccccc5C75CCCCC5)c4)n3)cc2)cc1.

What is the InChIKey of 5'-phenyl-2'-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]?

The InChIKey is ZIINMUBXAJYLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H43N3/c1-5-16-39(17-6-1)40-26-28-42(29-27-40)57-59-53(41-18-7-2-8-19-41)38-54(60-57)45-21-15-20-43(34-45)44-30-31-55-49(35-44)50-36-52-48(37-56(50)61(55)46-22-9-3-10-23-46)47-24-11-12-25-51(47)58(52)32-13-4-14-33-58/h1-3,5-12,15-31,34-38H,4,13-14,32-33H2.

What are the key properties of 5'-phenyl-2'-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole]?

5'-phenyl-2'-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole] has a molecular weight of 782.00 g/mol, XLogP of 15.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-phenyl-2'-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]spiro[cyclohexane-1,11'-indeno[1,2-b]carbazole] is sourced from PubChem (CID 154947532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).