9-(4-tert-butyl-2-pyridinyl)-2-[3-[2,6-di(propan-2-yl)phenyl]-5-(5-phenylcyclohexa-2,4-dien-1-yl)phenoxy]carbazole

C51H50N2O — CID 175868734

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2,6-di(propan-2-yl)phenyl]-5-(5-phenylcyclohexa-2,4-dien-1-yl)phenoxy]carbazole

9-(4-tert-butyl-2-pyridinyl)-2-[3-[2,6-di(propan-2-yl)phenyl]-5-(5-phenylcyclohexa-2,4-dien-1-yl)phenoxy]carbazole (PubChem CID 175868734) has the molecular formula C51H50N2O and a molecular weight of 706.97 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2,6-di(propan-2-yl)phenyl]-5-(5-phenylcyclohexa-2,4-dien-1-yl)phenoxy]carbazole.

Molecular Properties

• Compound Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2,6-di(propan-2-yl)phenyl]-5-(5-phenylcyclohexa-2,4-dien-1-yl)phenoxy]carbazole
• PubChem CID: 175868734
• Molecular Formula: C51H50N2O
• Molecular Weight: 706.97 g/mol
• Exact Mass: 706.39
• IUPAC Name: 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2,6-di(propan-2-yl)phenyl]-5-(5-phenylcyclohexa-2,4-dien-1-yl)phenoxy]carbazole
• SMILES: CC(C)c1cccc(C(C)C)c1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(C2C=CC=C(c3ccccc3)C2)c1
• InChI: InChI=1S/C51H50N2O/c1-33(2)43-20-14-21-44(34(3)4)50(43)39-28-38(37-18-13-17-36(27-37)35-15-9-8-10-16-35)29-42(30-39)54-41-23-24-46-45-19-11-12-22-47(45)53(48(46)32-41)49-31-40(25-26-52-49)51(5,6)7/h8-26,28-34,37H,27H2,1-7H3
• InChIKey: XMZHDQOGOMGQED-UHFFFAOYSA-N
• XLogP: 14.31
• TPSA: 27.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.97
LogP ≤ 5	14.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2,6-di(propan-2-yl)phenyl]-5-(5-phenylcyclohexa-2,4-dien-1-yl)phenoxy]carbazole?

The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2,6-di(propan-2-yl)phenyl]-5-(5-phenylcyclohexa-2,4-dien-1-yl)phenoxy]carbazole (CID 175868734) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2,6-di(propan-2-yl)phenyl]-5-(5-phenylcyclohexa-2,4-dien-1-yl)phenoxy]carbazole.

What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2,6-di(propan-2-yl)phenyl]-5-(5-phenylcyclohexa-2,4-dien-1-yl)phenoxy]carbazole?

The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2,6-di(propan-2-yl)phenyl]-5-(5-phenylcyclohexa-2,4-dien-1-yl)phenoxy]carbazole is CC(C)c1cccc(C(C)C)c1-c1cc(Oc2ccc3c4ccccc4n(-c4cc(C(C)(C)C)ccn4)c3c2)cc(C2C=CC=C(c3ccccc3)C2)c1.

What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2,6-di(propan-2-yl)phenyl]-5-(5-phenylcyclohexa-2,4-dien-1-yl)phenoxy]carbazole?

The InChIKey is XMZHDQOGOMGQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50N2O/c1-33(2)43-20-14-21-44(34(3)4)50(43)39-28-38(37-18-13-17-36(27-37)35-15-9-8-10-16-35)29-42(30-39)54-41-23-24-46-45-19-11-12-22-47(45)53(48(46)32-41)49-31-40(25-26-52-49)51(5,6)7/h8-26,28-34,37H,27H2,1-7H3.

What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2,6-di(propan-2-yl)phenyl]-5-(5-phenylcyclohexa-2,4-dien-1-yl)phenoxy]carbazole?

9-(4-tert-butyl-2-pyridinyl)-2-[3-[2,6-di(propan-2-yl)phenyl]-5-(5-phenylcyclohexa-2,4-dien-1-yl)phenoxy]carbazole has a molecular weight of 706.97 g/mol, XLogP of 14.31, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-[2,6-di(propan-2-yl)phenyl]-5-(5-phenylcyclohexa-2,4-dien-1-yl)phenoxy]carbazole is sourced from PubChem (CID 175868734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).