9-[3-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-2,3-dihydrofluoren-9-yl]phenyl]-2-(1H-imidazol-2-yl)carbazole

C47H44N4 — CID 161224625

About 9-[3-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-2,3-dihydrofluoren-9-yl]phenyl]-2-(1H-imidazol-2-yl)carbazole

9-[3-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-2,3-dihydrofluoren-9-yl]phenyl]-2-(1H-imidazol-2-yl)carbazole (PubChem CID 161224625) has the molecular formula C47H44N4 and a molecular weight of 664.90 g/mol. Its IUPAC name is 9-[3-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-2,3-dihydrofluoren-9-yl]phenyl]-2-(1H-imidazol-2-yl)carbazole.

Molecular Properties

• Compound Name: 9-[3-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-2,3-dihydrofluoren-9-yl]phenyl]-2-(1H-imidazol-2-yl)carbazole
• PubChem CID: 161224625
• Molecular Formula: C47H44N4
• Molecular Weight: 664.90 g/mol
• Exact Mass: 664.36
• IUPAC Name: 9-[3-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-2,3-dihydrofluoren-9-yl]phenyl]-2-(1H-imidazol-2-yl)carbazole
• SMILES: CC(C)(C)c1ccc2c(c1)C1=CC(C(C)(C)C)CC=C1[C@@]2(c1cccc(-n2c3ccccc3c3ccc(-c4ncc[nH]4)cc32)c1)c1ccccn1
• InChI: InChI=1S/C47H44N4/c1-45(2,3)31-18-21-39-37(28-31)38-29-32(46(4,5)6)19-22-40(38)47(39,43-16-9-10-23-48-43)33-12-11-13-34(27-33)51-41-15-8-7-14-35(41)36-20-17-30(26-42(36)51)44-49-24-25-50-44/h7-18,20-29,32H,19H2,1-6H3,(H,49,50)/t32?,47-/m0/s1
• InChIKey: BMCVGTJDZFNNEN-OPWOYXPOSA-N
• XLogP: 11.59
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.90
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-[3-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-2,3-dihydrofluoren-9-yl]phenyl]-2-(1H-imidazol-2-yl)carbazole?

The IUPAC name of 9-[3-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-2,3-dihydrofluoren-9-yl]phenyl]-2-(1H-imidazol-2-yl)carbazole (CID 161224625) is 9-[3-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-2,3-dihydrofluoren-9-yl]phenyl]-2-(1H-imidazol-2-yl)carbazole.

What is the SMILES notation for 9-[3-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-2,3-dihydrofluoren-9-yl]phenyl]-2-(1H-imidazol-2-yl)carbazole?

The canonical SMILES for 9-[3-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-2,3-dihydrofluoren-9-yl]phenyl]-2-(1H-imidazol-2-yl)carbazole is CC(C)(C)c1ccc2c(c1)C1=CC(C(C)(C)C)CC=C1[C@@]2(c1cccc(-n2c3ccccc3c3ccc(-c4ncc[nH]4)cc32)c1)c1ccccn1.

What is the InChIKey of 9-[3-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-2,3-dihydrofluoren-9-yl]phenyl]-2-(1H-imidazol-2-yl)carbazole?

The InChIKey is BMCVGTJDZFNNEN-OPWOYXPOSA-N. The full InChI is InChI=1S/C47H44N4/c1-45(2,3)31-18-21-39-37(28-31)38-29-32(46(4,5)6)19-22-40(38)47(39,43-16-9-10-23-48-43)33-12-11-13-34(27-33)51-41-15-8-7-14-35(41)36-20-17-30(26-42(36)51)44-49-24-25-50-44/h7-18,20-29,32H,19H2,1-6H3,(H,49,50)/t32?,47-/m0/s1.

What are the key properties of 9-[3-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-2,3-dihydrofluoren-9-yl]phenyl]-2-(1H-imidazol-2-yl)carbazole?

9-[3-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-2,3-dihydrofluoren-9-yl]phenyl]-2-(1H-imidazol-2-yl)carbazole has a molecular weight of 664.90 g/mol, XLogP of 11.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[(9R)-3,6-ditert-butyl-9-pyridin-2-yl-2,3-dihydrofluoren-9-yl]phenyl]-2-(1H-imidazol-2-yl)carbazole is sourced from PubChem (CID 161224625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).