13-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene

C47H34N6O — CID 135013628

IUPAC13-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
SMILESc1ccc(-c2cc(-c3ccc(COc4ccc(-c5c6c(nc7c5CCc5cccnc5-7)-c5ncccc5CC6)cc4)cc3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C47H34N6O/c1-3-23-48-39(9-1)41-27-35(28-42(52-41)40-10-2-4-24-49-40)31-13-11-30(12-14-31)29-54-36-19-15-32(16-20-36)43-37-21-17-33-7-5-25-50-44(33)46(37)53-47-38(43)22-18-34-8-6-26-51-45(34)47/h1-16,19-20,23-28H,17-18,21-22,29H2
InChIKeyMDDGCERBVFUQQX-UHFFFAOYSA-N
MW698.83 g/mol
LogP9.83
Rot. Bonds7

About 13-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene

13-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene (PubChem CID 135013628) has the molecular formula C47H34N6O and a molecular weight of 698.83 g/mol. Its IUPAC name is 13-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene.

Molecular Properties

Compound Name13-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
PubChem CID135013628
Molecular FormulaC47H34N6O
Molecular Weight698.83 g/mol
Exact Mass698.28
IUPAC Name13-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
SMILESc1ccc(-c2cc(-c3ccc(COc4ccc(-c5c6c(nc7c5CCc5cccnc5-7)-c5ncccc5CC6)cc4)cc3)cc(-c3ccccn3)n2)nc1
InChIInChI=1S/C47H34N6O/c1-3-23-48-39(9-1)41-27-35(28-42(52-41)40-10-2-4-24-49-40)31-13-11-30(12-14-31)29-54-36-19-15-32(16-20-36)43-37-21-17-33-7-5-25-50-44(33)46(37)53-47-38(43)22-18-34-8-6-26-51-45(34)47/h1-16,19-20,23-28H,17-18,21-22,29H2
InChIKeyMDDGCERBVFUQQX-UHFFFAOYSA-N
XLogP9.83
TPSA86.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene with MolForge

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Related Compounds

(3S,4R)-4-(4-{3-[(2-methoxyphenyl)methoxy]propoxy}phenyl)-N-(quinolin-7-ylmethyl)piperidin-3-amine
CID 23647858
8-[4-[4-[4-[3-(Azepan-1-yl)propoxy]phenyl]butyl]piperazin-1-yl]quinoline
CID 134136763
4-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 4105676
2-(2-Isoquinolin-7-yloxyethyl)quinoline
CID 24946059
2-((2'-(Pyridin-4-yl)biphenyl-4-yloxy)methyl)quinoline
CID 44546588
8-[4-[2-(2-Isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline
CID 162644445
4'-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 630929
2-[2-[2-[2-[4-[6-[4-[2-[2-(2-Pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine
CID 25198629
2,4-dipyridin-2-yl-5H-chromeno[4,3-b]pyridine
CID 53377306
4-[4-(4-Prop-2-enoxyphenyl)piperazin-1-yl]-2-pyridin-2-ylquinoline
CID 73345798
2-[[4-[5-Fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline
CID 122196339
Ethanol, 2-(4-[2,2':6',2''-terpyridin]-4'-ylphenoxy)-
CID 368990

Frequently Asked Questions

What is the IUPAC name of 13-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The IUPAC name of 13-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene (CID 135013628) is 13-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene.
What is the SMILES notation for 13-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The canonical SMILES for 13-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene is c1ccc(-c2cc(-c3ccc(COc4ccc(-c5c6c(nc7c5CCc5cccnc5-7)-c5ncccc5CC6)cc4)cc3)cc(-c3ccccn3)n2)nc1.
What is the InChIKey of 13-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
The InChIKey is MDDGCERBVFUQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N6O/c1-3-23-48-39(9-1)41-27-35(28-42(52-41)40-10-2-4-24-49-40)31-13-11-30(12-14-31)29-54-36-19-15-32(16-20-36)43-37-21-17-33-7-5-25-50-44(33)46(37)53-47-38(43)22-18-34-8-6-26-51-45(34)47/h1-16,19-20,23-28H,17-18,21-22,29H2.
What are the key properties of 13-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene?
13-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene has a molecular weight of 698.83 g/mol, XLogP of 9.83, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]methoxy]phenyl]-2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene is sourced from PubChem (CID 135013628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).