12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene

C32H25N3O — CID 15265603

IUPAC12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene
SMILESc1ccc(COc2ccc(-c3nc4c(c5c3CCc3cccnc3-5)CCc3cccnc3-4)cc2)cc1
InChIInChI=1S/C32H25N3O/c1-2-6-21(7-3-1)20-36-25-14-10-24(11-15-25)29-26-16-12-22-8-4-18-33-30(22)28(26)27-17-13-23-9-5-19-34-31(23)32(27)35-29/h1-11,14-15,18-19H,12-13,16-17,20H2
InChIKeyZIPUPIGXCZNANQ-UHFFFAOYSA-N
MW467.57 g/mol
LogP6.65
Rot. Bonds4

About 12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene

12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene (PubChem CID 15265603) has the molecular formula C32H25N3O and a molecular weight of 467.57 g/mol. Its IUPAC name is 12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene
PubChem CID15265603
Molecular FormulaC32H25N3O
Molecular Weight467.57 g/mol
Exact Mass467.20
IUPAC Name12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene
SMILESc1ccc(COc2ccc(-c3nc4c(c5c3CCc3cccnc3-5)CCc3cccnc3-4)cc2)cc1
InChIInChI=1S/C32H25N3O/c1-2-6-21(7-3-1)20-36-25-14-10-24(11-15-25)29-26-16-12-22-8-4-18-33-30(22)28(26)27-17-13-23-9-5-19-34-31(23)32(27)35-29/h1-11,14-15,18-19H,12-13,16-17,20H2
InChIKeyZIPUPIGXCZNANQ-UHFFFAOYSA-N
XLogP6.65
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene with MolForge

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Related Compounds

13-(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-nonaen-13-yl)-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 11671375
13-[4-[[3,5-bis[[4-(6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenoxy]methyl]phenyl]methoxy]phenyl]-6,20-diphenyl-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene
CID 102099943
N,N-diethyl-4-(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-nonaen-13-yl)aniline
CID 11281899
2-(4-tert-butylphenyl)-3-phenylmethoxypyridine
CID 174613488
2-(4-phenylmethoxyphenyl)quinoxaline
CID 902798
3-(4-phenylmethoxyphenyl)-5-pyridin-2-yl-1,2,4-oxadiazole
CID 6464068
35,70-bis(4-phenylmethoxyphenyl)-9,12,15,18,21,24,41,44,47,50,53,56-dodecaoxa-3,30,34,62,64,69-hexazadecacyclo[34.26.2.25,8.225,28.229,32.237,40.257,60.02,31.04,61.033,63]tetraheptaconta-1,3,5,7,25(72),26,28(71),29,31,33(63),34,36(64),37,39,57(66),58,60(65),61,67,69,73-henicosaene
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CID 118375206
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Frequently Asked Questions

What is the IUPAC name of 12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene?
The IUPAC name of 12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene (CID 15265603) is 12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene.
What is the SMILES notation for 12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene?
The canonical SMILES for 12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene is c1ccc(COc2ccc(-c3nc4c(c5c3CCc3cccnc3-5)CCc3cccnc3-4)cc2)cc1.
What is the InChIKey of 12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene?
The InChIKey is ZIPUPIGXCZNANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N3O/c1-2-6-21(7-3-1)20-36-25-14-10-24(11-15-25)29-26-16-12-22-8-4-18-33-30(22)28(26)27-17-13-23-9-5-19-34-31(23)32(27)35-29/h1-11,14-15,18-19H,12-13,16-17,20H2.
What are the key properties of 12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene?
12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene has a molecular weight of 467.57 g/mol, XLogP of 6.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-phenylmethoxyphenyl)-4,13,16-triazapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,12,15(20),16,18-nonaene is sourced from PubChem (CID 15265603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).