8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene

C42H27N3O — CID 129254783

IUPAC8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
SMILESc1ccc(-c2ccc3c(c2)-c2c(oc4ccccc24)-c2ccccc2N3c2cc(-c3cccnc3)cc(-c3cccnc3)c2)cc1
InChIInChI=1S/C42H27N3O/c1-2-10-28(11-3-1)29-18-19-39-37(25-29)41-36-15-5-7-17-40(36)46-42(41)35-14-4-6-16-38(35)45(39)34-23-32(30-12-8-20-43-26-30)22-33(24-34)31-13-9-21-44-27-31/h1-27H
InChIKeyLUWKUIMTOYIVCR-UHFFFAOYSA-N
MW589.70 g/mol
LogP11.34
Rot. Bonds4

About 8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene

8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene (PubChem CID 129254783) has the molecular formula C42H27N3O and a molecular weight of 589.70 g/mol. Its IUPAC name is 8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene.

Molecular Properties

Compound Name8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
PubChem CID129254783
Molecular FormulaC42H27N3O
Molecular Weight589.70 g/mol
Exact Mass589.22
IUPAC Name8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene
SMILESc1ccc(-c2ccc3c(c2)-c2c(oc4ccccc24)-c2ccccc2N3c2cc(-c3cccnc3)cc(-c3cccnc3)c2)cc1
InChIInChI=1S/C42H27N3O/c1-2-10-28(11-3-1)29-18-19-39-37(25-29)41-36-15-5-7-17-40(36)46-42(41)35-14-4-6-16-38(35)45(39)34-23-32(30-12-8-20-43-26-30)22-33(24-34)31-13-9-21-44-27-31/h1-27H
InChIKeyLUWKUIMTOYIVCR-UHFFFAOYSA-N
XLogP11.34
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene with MolForge

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Related Compounds

17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-oxa-17-azahexacyclo[16.8.0.02,10.04,9.011,16.021,26]hexacosa-1(18),2(10),4,6,8,11,13,15,19,21,23,25-dodecaene
CID 134369887
4,14-diphenyl-8-(2-phenylphenyl)-11-pyridin-3-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 156625002
3-[3-[3-phenyl-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 126704951
10-dibenzofuran-4-yl-2-(3,5-dipyridin-3-ylphenyl)-6-phenyl-5,7-dihydrobenzo[d][2]benzazepine
CID 121442006
3-(3,5-diphenylphenyl)pyridine
CID 141411458
2-[3,5-di(dibenzofuran-1-yl)phenyl]-4-phenyl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130263357
N-[4-(14-dibenzofuran-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 129062185
3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzoxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441614
4,6-bis(4-dibenzofuran-4-ylphenyl)-2-pyridin-3-yl-1,3-benzothiazole
CID 137473715
3-[3-(10-dibenzofuran-1-yl-5,7-dihydrobenzo[d][2]benzothiepin-2-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441507
3-[3-(10-dibenzofuran-3-yl-6,6-dimethylbenzo[d][1,3]benzodioxepin-2-yl)-5-pyridin-3-ylphenyl]pyridine
CID 121441909
4-[3-dibenzofuran-2-yl-5-(3-phenylphenyl)phenyl]-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 171583697

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene?
The IUPAC name of 8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene (CID 129254783) is 8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene.
What is the SMILES notation for 8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene?
The canonical SMILES for 8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene is c1ccc(-c2ccc3c(c2)-c2c(oc4ccccc24)-c2ccccc2N3c2cc(-c3cccnc3)cc(-c3cccnc3)c2)cc1.
What is the InChIKey of 8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene?
The InChIKey is LUWKUIMTOYIVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3O/c1-2-10-28(11-3-1)29-18-19-39-37(25-29)41-36-15-5-7-17-40(36)46-42(41)35-14-4-6-16-38(35)45(39)34-23-32(30-12-8-20-43-26-30)22-33(24-34)31-13-9-21-44-27-31/h1-27H.
What are the key properties of 8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene?
8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene has a molecular weight of 589.70 g/mol, XLogP of 11.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dipyridin-3-ylphenyl)-12-phenyl-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,12,16,18,20-decaene is sourced from PubChem (CID 129254783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).