20-methoxy-16-(4-methoxyphenyl)-10,15-diphenyl-9-pyridin-4-yl-5-azahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene

C46H30N2O2 — CID 132523504

IUPAC20-methoxy-16-(4-methoxyphenyl)-10,15-diphenyl-9-pyridin-4-yl-5-azahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
SMILESCOc1ccc(-c2c(-c3ccccc3)c3ccc4c(-c5ccccc5)c(-c5ccncc5)c5ccnc6c7c(OC)ccc2c7c3c4c56)cc1
InChIInChI=1S/C46H30N2O2/c1-49-31-15-13-29(14-16-31)39-34-19-20-36(50-2)45-43(34)41-32(37(39)27-9-5-3-6-10-27)17-18-33-38(28-11-7-4-8-12-28)40(30-21-24-47-25-22-30)35-23-26-48-46(45)44(35)42(33)41/h3-26H,1-2H3
InChIKeyAHQXUICACQCVIP-UHFFFAOYSA-N
MW642.76 g/mol
LogP11.80
Rot. Bonds6

About 20-methoxy-16-(4-methoxyphenyl)-10,15-diphenyl-9-pyridin-4-yl-5-azahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene

20-methoxy-16-(4-methoxyphenyl)-10,15-diphenyl-9-pyridin-4-yl-5-azahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene (PubChem CID 132523504) has the molecular formula C46H30N2O2 and a molecular weight of 642.76 g/mol. Its IUPAC name is 20-methoxy-16-(4-methoxyphenyl)-10,15-diphenyl-9-pyridin-4-yl-5-azahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene.

Molecular Properties

Compound Name20-methoxy-16-(4-methoxyphenyl)-10,15-diphenyl-9-pyridin-4-yl-5-azahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
PubChem CID132523504
Molecular FormulaC46H30N2O2
Molecular Weight642.76 g/mol
Exact Mass642.23
IUPAC Name20-methoxy-16-(4-methoxyphenyl)-10,15-diphenyl-9-pyridin-4-yl-5-azahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
SMILESCOc1ccc(-c2c(-c3ccccc3)c3ccc4c(-c5ccccc5)c(-c5ccncc5)c5ccnc6c7c(OC)ccc2c7c3c4c56)cc1
InChIInChI=1S/C46H30N2O2/c1-49-31-15-13-29(14-16-31)39-34-19-20-36(50-2)45-43(34)41-32(37(39)27-9-5-3-6-10-27)17-18-33-38(28-11-7-4-8-12-28)40(30-21-24-47-25-22-30)35-23-26-48-46(45)44(35)42(33)41/h3-26H,1-2H3
InChIKeyAHQXUICACQCVIP-UHFFFAOYSA-N
XLogP11.80
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.76
LogP ≤ 511.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 20-methoxy-16-(4-methoxyphenyl)-10,15-diphenyl-9-pyridin-4-yl-5-azahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene with MolForge

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Related Compounds

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2-(2,6-diethylphenyl)-4-methoxy-N-(6-methoxynaphthalen-1-yl)-N-methyl-5,6,7,8-tetrahydroquinolin-5-amine
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Frequently Asked Questions

What is the IUPAC name of 20-methoxy-16-(4-methoxyphenyl)-10,15-diphenyl-9-pyridin-4-yl-5-azahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The IUPAC name of 20-methoxy-16-(4-methoxyphenyl)-10,15-diphenyl-9-pyridin-4-yl-5-azahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene (CID 132523504) is 20-methoxy-16-(4-methoxyphenyl)-10,15-diphenyl-9-pyridin-4-yl-5-azahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene.
What is the SMILES notation for 20-methoxy-16-(4-methoxyphenyl)-10,15-diphenyl-9-pyridin-4-yl-5-azahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The canonical SMILES for 20-methoxy-16-(4-methoxyphenyl)-10,15-diphenyl-9-pyridin-4-yl-5-azahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene is COc1ccc(-c2c(-c3ccccc3)c3ccc4c(-c5ccccc5)c(-c5ccncc5)c5ccnc6c7c(OC)ccc2c7c3c4c56)cc1.
What is the InChIKey of 20-methoxy-16-(4-methoxyphenyl)-10,15-diphenyl-9-pyridin-4-yl-5-azahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
The InChIKey is AHQXUICACQCVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N2O2/c1-49-31-15-13-29(14-16-31)39-34-19-20-36(50-2)45-43(34)41-32(37(39)27-9-5-3-6-10-27)17-18-33-38(28-11-7-4-8-12-28)40(30-21-24-47-25-22-30)35-23-26-48-46(45)44(35)42(33)41/h3-26H,1-2H3.
What are the key properties of 20-methoxy-16-(4-methoxyphenyl)-10,15-diphenyl-9-pyridin-4-yl-5-azahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene?
20-methoxy-16-(4-methoxyphenyl)-10,15-diphenyl-9-pyridin-4-yl-5-azahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene has a molecular weight of 642.76 g/mol, XLogP of 11.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 20-methoxy-16-(4-methoxyphenyl)-10,15-diphenyl-9-pyridin-4-yl-5-azahexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene is sourced from PubChem (CID 132523504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).