7-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-[1]benzofuro[2,3-b]carbazole

C82H51N5O — CID 134237088

About 7-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-[1]benzofuro[2,3-b]carbazole

7-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-[1]benzofuro[2,3-b]carbazole (PubChem CID 134237088) has the molecular formula C82H51N5O and a molecular weight of 1122.34 g/mol. Its IUPAC name is 7-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

• Compound Name: 7-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-[1]benzofuro[2,3-b]carbazole
• PubChem CID: 134237088
• Molecular Formula: C82H51N5O
• Molecular Weight: 1122.34 g/mol
• Exact Mass: 1121.41
• IUPAC Name: 7-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-[1]benzofuro[2,3-b]carbazole
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cc(-c5cccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c5)nc(-n5c6ccccc6c6cc7c(cc65)oc5ccccc57)n4)c3)c2)cc1
• InChI: InChI=1S/C82H51N5O/c1-4-20-52(21-5-1)59-43-60(53-22-6-2-7-23-53)45-61(44-59)54-24-18-25-57(42-54)72-50-73(84-82(83-72)87-76-36-16-12-32-66(76)70-49-71-67-33-13-17-37-80(67)88-81(71)51-79(70)87)58-26-19-29-63(46-58)86-75-35-15-11-31-65(75)69-48-56(39-41-78(69)86)55-38-40-77-68(47-55)64-30-10-14-34-74(64)85(77)62-27-8-3-9-28-62/h1-51H
• InChIKey: CFJGQVQYQXNJKI-UHFFFAOYSA-N
• XLogP: 21.67
• TPSA: 53.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1122.34
LogP ≤ 5	21.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-[1]benzofuro[2,3-b]carbazole?

The IUPAC name of 7-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-[1]benzofuro[2,3-b]carbazole (CID 134237088) is 7-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-[1]benzofuro[2,3-b]carbazole.

What is the SMILES notation for 7-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-[1]benzofuro[2,3-b]carbazole?

The canonical SMILES for 7-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-[1]benzofuro[2,3-b]carbazole is c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cc(-c5cccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c5)nc(-n5c6ccccc6c6cc7c(cc65)oc5ccccc57)n4)c3)c2)cc1.

What is the InChIKey of 7-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-[1]benzofuro[2,3-b]carbazole?

The InChIKey is CFJGQVQYQXNJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H51N5O/c1-4-20-52(21-5-1)59-43-60(53-22-6-2-7-23-53)45-61(44-59)54-24-18-25-57(42-54)72-50-73(84-82(83-72)87-76-36-16-12-32-66(76)70-49-71-67-33-13-17-37-80(67)88-81(71)51-79(70)87)58-26-19-29-63(46-58)86-75-35-15-11-31-65(75)69-48-56(39-41-78(69)86)55-38-40-77-68(47-55)64-30-10-14-34-74(64)85(77)62-27-8-3-9-28-62/h1-51H.

What are the key properties of 7-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-[1]benzofuro[2,3-b]carbazole?

7-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-[1]benzofuro[2,3-b]carbazole has a molecular weight of 1122.34 g/mol, XLogP of 21.67, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 134237088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).