2-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)-1,3-diazinan-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline

C42H32N4O — CID 163997815

IUPAC2-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)-1,3-diazinan-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline
SMILESc1ccc(C2NC(c3ccc(-c4cccnc4)cc3)CC(c3ccc(-c4ccc5oc6nc7ccccc7cc6c5c4)cc3)N2)cc1
InChIInChI=1S/C42H32N4O/c1-2-7-31(8-3-1)41-44-38(25-39(45-41)30-18-14-28(15-19-30)34-10-6-22-43-26-34)29-16-12-27(13-17-29)32-20-21-40-35(23-32)36-24-33-9-4-5-11-37(33)46-42(36)47-40/h1-24,26,38-39,41,44-45H,25H2
InChIKeyUGGLQAPNUAJQNM-UHFFFAOYSA-N
MW608.75 g/mol
LogP9.93
Rot. Bonds5

About 2-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)-1,3-diazinan-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline

2-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)-1,3-diazinan-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline (PubChem CID 163997815) has the molecular formula C42H32N4O and a molecular weight of 608.75 g/mol. Its IUPAC name is 2-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)-1,3-diazinan-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline.

Molecular Properties

Compound Name2-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)-1,3-diazinan-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline
PubChem CID163997815
Molecular FormulaC42H32N4O
Molecular Weight608.75 g/mol
Exact Mass608.26
IUPAC Name2-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)-1,3-diazinan-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline
SMILESc1ccc(C2NC(c3ccc(-c4cccnc4)cc3)CC(c3ccc(-c4ccc5oc6nc7ccccc7cc6c5c4)cc3)N2)cc1
InChIInChI=1S/C42H32N4O/c1-2-7-31(8-3-1)41-44-38(25-39(45-41)30-18-14-28(15-19-30)34-10-6-22-43-26-34)29-16-12-27(13-17-29)32-20-21-40-35(23-32)36-24-33-9-4-5-11-37(33)46-42(36)47-40/h1-24,26,38-39,41,44-45H,25H2
InChIKeyUGGLQAPNUAJQNM-UHFFFAOYSA-N
XLogP9.93
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.75
LogP ≤ 59.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-phenylphenyl)-[1]benzofuro[2,3-b]quinoline
CID 159518374
2-[3-([1]benzofuro[2,3-b]quinolin-2-yl)-5-[6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline
CID 121340985
N-[4-([1]benzofuro[2,3-b]quinolin-2-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 121340920
2-(6-pyridin-2-yl-3-pyridinyl)-[1]benzofuro[2,3-b]quinoline
CID 121340944
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171583697
4-(4-dibenzofuran-2-ylphenyl)-6-(4-naphthalen-2-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262931
4-[3,5-bis(naphtho[1,2-b][1]benzofuran-8-yl)phenyl]-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130261875
5-(4-pyridin-3-ylphenyl)-9-oxa-1,18-diazahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-2(10),3(8),4,6,11,13,15,17,19,21,23-undecaene
CID 129127949
4-(4-dibenzofuran-2-ylphenyl)-6-(4-phenylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 130262345
4-[3,5-bis(naphtho[2,3-b][1]benzofuran-2-yl)phenyl]-6-phenyl-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 130263153
4-[3,5-di(dibenzofuran-2-yl)phenyl]-2-(4-fluorophenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130263391
3-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-10-yl)phenyl]pyridine
CID 118944273

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)-1,3-diazinan-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline?
The IUPAC name of 2-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)-1,3-diazinan-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline (CID 163997815) is 2-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)-1,3-diazinan-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline.
What is the SMILES notation for 2-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)-1,3-diazinan-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline?
The canonical SMILES for 2-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)-1,3-diazinan-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline is c1ccc(C2NC(c3ccc(-c4cccnc4)cc3)CC(c3ccc(-c4ccc5oc6nc7ccccc7cc6c5c4)cc3)N2)cc1.
What is the InChIKey of 2-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)-1,3-diazinan-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline?
The InChIKey is UGGLQAPNUAJQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4O/c1-2-7-31(8-3-1)41-44-38(25-39(45-41)30-18-14-28(15-19-30)34-10-6-22-43-26-34)29-16-12-27(13-17-29)32-20-21-40-35(23-32)36-24-33-9-4-5-11-37(33)46-42(36)47-40/h1-24,26,38-39,41,44-45H,25H2.
What are the key properties of 2-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)-1,3-diazinan-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline?
2-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)-1,3-diazinan-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline has a molecular weight of 608.75 g/mol, XLogP of 9.93, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-phenyl-6-(4-pyridin-3-ylphenyl)-1,3-diazinan-4-yl]phenyl]-[1]benzofuro[2,3-b]quinoline is sourced from PubChem (CID 163997815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).