4-tert-butyl-2-[4-[2-[4-(4-tert-butylquinazolin-2-yl)phenyl]propan-2-yl]phenyl]quinazoline

C39H40N4 — CID 67965673

IUPAC4-tert-butyl-2-[4-[2-[4-(4-tert-butylquinazolin-2-yl)phenyl]propan-2-yl]phenyl]quinazoline
SMILESCC(C)(C)c1nc(-c2ccc(C(C)(C)c3ccc(-c4nc(C(C)(C)C)c5ccccc5n4)cc3)cc2)nc2ccccc12
InChIInChI=1S/C39H40N4/c1-37(2,3)33-29-13-9-11-15-31(29)40-35(42-33)25-17-21-27(22-18-25)39(7,8)28-23-19-26(20-24-28)36-41-32-16-12-10-14-30(32)34(43-36)38(4,5)6/h9-24H,1-8H3
InChIKeyQQXKQOFWDHVEMF-UHFFFAOYSA-N
MW564.78 g/mol
LogP9.83
Rot. Bonds4

About 4-tert-butyl-2-[4-[2-[4-(4-tert-butylquinazolin-2-yl)phenyl]propan-2-yl]phenyl]quinazoline

4-tert-butyl-2-[4-[2-[4-(4-tert-butylquinazolin-2-yl)phenyl]propan-2-yl]phenyl]quinazoline (PubChem CID 67965673) has the molecular formula C39H40N4 and a molecular weight of 564.78 g/mol. Its IUPAC name is 4-tert-butyl-2-[4-[2-[4-(4-tert-butylquinazolin-2-yl)phenyl]propan-2-yl]phenyl]quinazoline.

Molecular Properties

Compound Name4-tert-butyl-2-[4-[2-[4-(4-tert-butylquinazolin-2-yl)phenyl]propan-2-yl]phenyl]quinazoline
PubChem CID67965673
Molecular FormulaC39H40N4
Molecular Weight564.78 g/mol
Exact Mass564.33
IUPAC Name4-tert-butyl-2-[4-[2-[4-(4-tert-butylquinazolin-2-yl)phenyl]propan-2-yl]phenyl]quinazoline
SMILESCC(C)(C)c1nc(-c2ccc(C(C)(C)c3ccc(-c4nc(C(C)(C)C)c5ccccc5n4)cc3)cc2)nc2ccccc12
InChIInChI=1S/C39H40N4/c1-37(2,3)33-29-13-9-11-15-31(29)40-35(42-33)25-17-21-27(22-18-25)39(7,8)28-23-19-26(20-24-28)36-41-32-16-12-10-14-30(32)34(43-36)38(4,5)6/h9-24H,1-8H3
InChIKeyQQXKQOFWDHVEMF-UHFFFAOYSA-N
XLogP9.83
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.78
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[4-[2-[4-(4-tert-butylquinazolin-2-yl)phenyl]propan-2-yl]phenyl]quinazoline?
The IUPAC name of 4-tert-butyl-2-[4-[2-[4-(4-tert-butylquinazolin-2-yl)phenyl]propan-2-yl]phenyl]quinazoline (CID 67965673) is 4-tert-butyl-2-[4-[2-[4-(4-tert-butylquinazolin-2-yl)phenyl]propan-2-yl]phenyl]quinazoline.
What is the SMILES notation for 4-tert-butyl-2-[4-[2-[4-(4-tert-butylquinazolin-2-yl)phenyl]propan-2-yl]phenyl]quinazoline?
The canonical SMILES for 4-tert-butyl-2-[4-[2-[4-(4-tert-butylquinazolin-2-yl)phenyl]propan-2-yl]phenyl]quinazoline is CC(C)(C)c1nc(-c2ccc(C(C)(C)c3ccc(-c4nc(C(C)(C)C)c5ccccc5n4)cc3)cc2)nc2ccccc12.
What is the InChIKey of 4-tert-butyl-2-[4-[2-[4-(4-tert-butylquinazolin-2-yl)phenyl]propan-2-yl]phenyl]quinazoline?
The InChIKey is QQXKQOFWDHVEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N4/c1-37(2,3)33-29-13-9-11-15-31(29)40-35(42-33)25-17-21-27(22-18-25)39(7,8)28-23-19-26(20-24-28)36-41-32-16-12-10-14-30(32)34(43-36)38(4,5)6/h9-24H,1-8H3.
What are the key properties of 4-tert-butyl-2-[4-[2-[4-(4-tert-butylquinazolin-2-yl)phenyl]propan-2-yl]phenyl]quinazoline?
4-tert-butyl-2-[4-[2-[4-(4-tert-butylquinazolin-2-yl)phenyl]propan-2-yl]phenyl]quinazoline has a molecular weight of 564.78 g/mol, XLogP of 9.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[4-[2-[4-(4-tert-butylquinazolin-2-yl)phenyl]propan-2-yl]phenyl]quinazoline is sourced from PubChem (CID 67965673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).