3-[6-[2-[6-[2,6-di(propan-2-yloxy)-3-pyridinyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2,6-di(propan-2-yloxy)pyridine

C38H42N4O4 — CID 139088658

IUPAC3-[6-[2-[6-[2,6-di(propan-2-yloxy)-3-pyridinyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2,6-di(propan-2-yloxy)pyridine
SMILESCC(C)Oc1ccc(-c2cccc(-c3ccccc3-c3cccc(-c4ccc(OC(C)C)nc4OC(C)C)n3)n2)c(OC(C)C)n1
InChIInChI=1S/C38H42N4O4/c1-23(2)43-35-21-19-29(37(41-35)45-25(5)6)33-17-11-15-31(39-33)27-13-9-10-14-28(27)32-16-12-18-34(40-32)30-20-22-36(44-24(3)4)42-38(30)46-26(7)8/h9-26H,1-8H3
InChIKeySWRBXFROIWRPTM-UHFFFAOYSA-N
MW618.78 g/mol
LogP9.08
Rot. Bonds12

About 3-[6-[2-[6-[2,6-di(propan-2-yloxy)-3-pyridinyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2,6-di(propan-2-yloxy)pyridine

3-[6-[2-[6-[2,6-di(propan-2-yloxy)-3-pyridinyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2,6-di(propan-2-yloxy)pyridine (PubChem CID 139088658) has the molecular formula C38H42N4O4 and a molecular weight of 618.78 g/mol. Its IUPAC name is 3-[6-[2-[6-[2,6-di(propan-2-yloxy)-3-pyridinyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2,6-di(propan-2-yloxy)pyridine.

Molecular Properties

Compound Name3-[6-[2-[6-[2,6-di(propan-2-yloxy)-3-pyridinyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2,6-di(propan-2-yloxy)pyridine
PubChem CID139088658
Molecular FormulaC38H42N4O4
Molecular Weight618.78 g/mol
Exact Mass618.32
IUPAC Name3-[6-[2-[6-[2,6-di(propan-2-yloxy)-3-pyridinyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2,6-di(propan-2-yloxy)pyridine
SMILESCC(C)Oc1ccc(-c2cccc(-c3ccccc3-c3cccc(-c4ccc(OC(C)C)nc4OC(C)C)n3)n2)c(OC(C)C)n1
InChIInChI=1S/C38H42N4O4/c1-23(2)43-35-21-19-29(37(41-35)45-25(5)6)33-17-11-15-31(39-33)27-13-9-10-14-28(27)32-16-12-18-34(40-32)30-20-22-36(44-24(3)4)42-38(30)46-26(7)8/h9-26H,1-8H3
InChIKeySWRBXFROIWRPTM-UHFFFAOYSA-N
XLogP9.08
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.78
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-[6-[2,6-di(propan-2-yloxy)-3-pyridinyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2,6-di(propan-2-yloxy)pyridine?
The IUPAC name of 3-[6-[2-[6-[2,6-di(propan-2-yloxy)-3-pyridinyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2,6-di(propan-2-yloxy)pyridine (CID 139088658) is 3-[6-[2-[6-[2,6-di(propan-2-yloxy)-3-pyridinyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2,6-di(propan-2-yloxy)pyridine.
What is the SMILES notation for 3-[6-[2-[6-[2,6-di(propan-2-yloxy)-3-pyridinyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2,6-di(propan-2-yloxy)pyridine?
The canonical SMILES for 3-[6-[2-[6-[2,6-di(propan-2-yloxy)-3-pyridinyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2,6-di(propan-2-yloxy)pyridine is CC(C)Oc1ccc(-c2cccc(-c3ccccc3-c3cccc(-c4ccc(OC(C)C)nc4OC(C)C)n3)n2)c(OC(C)C)n1.
What is the InChIKey of 3-[6-[2-[6-[2,6-di(propan-2-yloxy)-3-pyridinyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2,6-di(propan-2-yloxy)pyridine?
The InChIKey is SWRBXFROIWRPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N4O4/c1-23(2)43-35-21-19-29(37(41-35)45-25(5)6)33-17-11-15-31(39-33)27-13-9-10-14-28(27)32-16-12-18-34(40-32)30-20-22-36(44-24(3)4)42-38(30)46-26(7)8/h9-26H,1-8H3.
What are the key properties of 3-[6-[2-[6-[2,6-di(propan-2-yloxy)-3-pyridinyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2,6-di(propan-2-yloxy)pyridine?
3-[6-[2-[6-[2,6-di(propan-2-yloxy)-3-pyridinyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2,6-di(propan-2-yloxy)pyridine has a molecular weight of 618.78 g/mol, XLogP of 9.08, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-[6-[2,6-di(propan-2-yloxy)-3-pyridinyl]-2-pyridinyl]phenyl]-2-pyridinyl]-2,6-di(propan-2-yloxy)pyridine is sourced from PubChem (CID 139088658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).