2-[6-[2,7-ditert-butyl-9-[3-(7-cyclohexylfuro[3,2-d]pyrimidin-4-yl)phenyl]fluoren-9-yl]-2-pyridinyl]phenol

C50H49N3O2 — CID 166511816

About 2-[6-[2,7-ditert-butyl-9-[3-(7-cyclohexylfuro[3,2-d]pyrimidin-4-yl)phenyl]fluoren-9-yl]-2-pyridinyl]phenol

2-[6-[2,7-ditert-butyl-9-[3-(7-cyclohexylfuro[3,2-d]pyrimidin-4-yl)phenyl]fluoren-9-yl]-2-pyridinyl]phenol (PubChem CID 166511816) has the molecular formula C50H49N3O2 and a molecular weight of 723.96 g/mol. Its IUPAC name is 2-[6-[2,7-ditert-butyl-9-[3-(7-cyclohexylfuro[3,2-d]pyrimidin-4-yl)phenyl]fluoren-9-yl]-2-pyridinyl]phenol.

Molecular Properties

• Compound Name: 2-[6-[2,7-ditert-butyl-9-[3-(7-cyclohexylfuro[3,2-d]pyrimidin-4-yl)phenyl]fluoren-9-yl]-2-pyridinyl]phenol
• PubChem CID: 166511816
• Molecular Formula: C50H49N3O2
• Molecular Weight: 723.96 g/mol
• Exact Mass: 723.38
• IUPAC Name: 2-[6-[2,7-ditert-butyl-9-[3-(7-cyclohexylfuro[3,2-d]pyrimidin-4-yl)phenyl]fluoren-9-yl]-2-pyridinyl]phenol
• SMILES: CC(C)(C)c1ccc2c(c1)C(c1cccc(-c3ncnc4c(C5CCCCC5)coc34)c1)(c1cccc(-c3ccccc3O)n1)c1cc(C(C)(C)C)ccc1-2
• InChI: InChI=1S/C50H49N3O2/c1-48(2,3)33-22-24-36-37-25-23-34(49(4,5)6)28-41(37)50(40(36)27-33,44-21-13-19-42(53-44)38-18-10-11-20-43(38)54)35-17-12-16-32(26-35)45-47-46(52-30-51-45)39(29-55-47)31-14-8-7-9-15-31/h10-13,16-31,54H,7-9,14-15H2,1-6H3
• InChIKey: RHSFJDKLKBBEHP-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 72.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.96
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2,7-ditert-butyl-9-[3-(7-cyclohexylfuro[3,2-d]pyrimidin-4-yl)phenyl]fluoren-9-yl]-2-pyridinyl]phenol?

The IUPAC name of 2-[6-[2,7-ditert-butyl-9-[3-(7-cyclohexylfuro[3,2-d]pyrimidin-4-yl)phenyl]fluoren-9-yl]-2-pyridinyl]phenol (CID 166511816) is 2-[6-[2,7-ditert-butyl-9-[3-(7-cyclohexylfuro[3,2-d]pyrimidin-4-yl)phenyl]fluoren-9-yl]-2-pyridinyl]phenol.

What is the SMILES notation for 2-[6-[2,7-ditert-butyl-9-[3-(7-cyclohexylfuro[3,2-d]pyrimidin-4-yl)phenyl]fluoren-9-yl]-2-pyridinyl]phenol?

The canonical SMILES for 2-[6-[2,7-ditert-butyl-9-[3-(7-cyclohexylfuro[3,2-d]pyrimidin-4-yl)phenyl]fluoren-9-yl]-2-pyridinyl]phenol is CC(C)(C)c1ccc2c(c1)C(c1cccc(-c3ncnc4c(C5CCCCC5)coc34)c1)(c1cccc(-c3ccccc3O)n1)c1cc(C(C)(C)C)ccc1-2.

What is the InChIKey of 2-[6-[2,7-ditert-butyl-9-[3-(7-cyclohexylfuro[3,2-d]pyrimidin-4-yl)phenyl]fluoren-9-yl]-2-pyridinyl]phenol?

The InChIKey is RHSFJDKLKBBEHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49N3O2/c1-48(2,3)33-22-24-36-37-25-23-34(49(4,5)6)28-41(37)50(40(36)27-33,44-21-13-19-42(53-44)38-18-10-11-20-43(38)54)35-17-12-16-32(26-35)45-47-46(52-30-51-45)39(29-55-47)31-14-8-7-9-15-31/h10-13,16-31,54H,7-9,14-15H2,1-6H3.

What are the key properties of 2-[6-[2,7-ditert-butyl-9-[3-(7-cyclohexylfuro[3,2-d]pyrimidin-4-yl)phenyl]fluoren-9-yl]-2-pyridinyl]phenol?

2-[6-[2,7-ditert-butyl-9-[3-(7-cyclohexylfuro[3,2-d]pyrimidin-4-yl)phenyl]fluoren-9-yl]-2-pyridinyl]phenol has a molecular weight of 723.96 g/mol, XLogP of 12.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[2,7-ditert-butyl-9-[3-(7-cyclohexylfuro[3,2-d]pyrimidin-4-yl)phenyl]fluoren-9-yl]-2-pyridinyl]phenol is sourced from PubChem (CID 166511816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).