22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene

C41H27N5 — CID 129254845

IUPAC22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
SMILESc1ccc(-c2ccc(N3c4ccccc4-c4c(n(-c5cccc(-c6ccccn6)c5)c5ccncc45)-c4ccccc43)cc2)nc1
InChIInChI=1S/C41H27N5/c1-3-16-37-32(12-1)40-34-27-42-25-22-39(34)46(31-11-9-10-29(26-31)36-15-6-8-24-44-36)41(40)33-13-2-4-17-38(33)45(37)30-20-18-28(19-21-30)35-14-5-7-23-43-35/h1-27H
InChIKeySOIXZLBHYUPUCO-UHFFFAOYSA-N
MW589.70 g/mol
LogP10.27
Rot. Bonds4

About 22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene

22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene (PubChem CID 129254845) has the molecular formula C41H27N5 and a molecular weight of 589.70 g/mol. Its IUPAC name is 22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene.

Molecular Properties

Compound Name22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
PubChem CID129254845
Molecular FormulaC41H27N5
Molecular Weight589.70 g/mol
Exact Mass589.23
IUPAC Name22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
SMILESc1ccc(-c2ccc(N3c4ccccc4-c4c(n(-c5cccc(-c6ccccn6)c5)c5ccncc45)-c4ccccc43)cc2)nc1
InChIInChI=1S/C41H27N5/c1-3-16-37-32(12-1)40-34-27-42-25-22-39(34)46(31-11-9-10-29(26-31)36-15-6-8-24-44-36)41(40)33-13-2-4-17-38(33)45(37)30-20-18-28(19-21-30)35-14-5-7-23-43-35/h1-27H
InChIKeySOIXZLBHYUPUCO-UHFFFAOYSA-N
XLogP10.27
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 510.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene with MolForge

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Related Compounds

22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-oxa-22-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene;22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene;22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 158107047
8-[3-[6-(3-carbazol-9-ylphenyl)-2-pyridinyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 118685472
22-phenyl-8-(6-pyridin-2-ylnaphthalen-2-yl)-4,8,12,22-tetrazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2(7),3,5,9(14),10,12,16,18,20-decaene
CID 129254837
22-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-[3-[4-[4-phenyl-6-[3-(8-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaen-22-yl)phenyl]pyrimidin-2-yl]phenyl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 166980103
8-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 118181249
5-[3-[6-pyridin-2-yl-4-[10-(4-pyrido[4,3-b]indol-5-ylphenyl)anthracen-9-yl]-2-pyridinyl]phenyl]pyrido[4,3-b]indole
CID 89119653
22-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-8-isoquinolin-4-yl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 129254760
5-[3-[2-(4-phenylphenyl)-6-pyridin-2-yl-4-pyridinyl]phenyl]pyrido[4,3-b]indole
CID 59326106
8-[4-(5-carbazol-9-yl-2-pyridinyl)phenyl]-19-fluoro-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
CID 118685539
8,22-diphenyl-18-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
CID 129207740
8-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 163903393
22-[3-[7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepin-5-yl]phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
CID 145004207

Frequently Asked Questions

What is the IUPAC name of 22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene?
The IUPAC name of 22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene (CID 129254845) is 22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene.
What is the SMILES notation for 22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene?
The canonical SMILES for 22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene is c1ccc(-c2ccc(N3c4ccccc4-c4c(n(-c5cccc(-c6ccccn6)c5)c5ccncc45)-c4ccccc43)cc2)nc1.
What is the InChIKey of 22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene?
The InChIKey is SOIXZLBHYUPUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N5/c1-3-16-37-32(12-1)40-34-27-42-25-22-39(34)46(31-11-9-10-29(26-31)36-15-6-8-24-44-36)41(40)33-13-2-4-17-38(33)45(37)30-20-18-28(19-21-30)35-14-5-7-23-43-35/h1-27H.
What are the key properties of 22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene?
22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene has a molecular weight of 589.70 g/mol, XLogP of 10.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(3-pyridin-2-ylphenyl)-8-(4-pyridin-2-ylphenyl)-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene is sourced from PubChem (CID 129254845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).