16-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5,10-difluoro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

C38H28F2N4O2 — CID 162693843

IUPAC16-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5,10-difluoro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCOc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc4c(c3)C(C)(C)c3cc(F)cc5c6cc(F)ccc6n-4c35)n2)cc1
InChIInChI=1S/C38H28F2N4O2/c1-38(2)30-17-23(9-15-33(30)44-32-16-10-24(39)18-28(32)29-19-25(40)20-31(38)34(29)44)37-42-35(21-5-11-26(45-3)12-6-21)41-36(43-37)22-7-13-27(46-4)14-8-22/h5-20H,1-4H3
InChIKeyBGWLNZDDEUHNFE-UHFFFAOYSA-N
MW610.66 g/mol
LogP8.90
Rot. Bonds5

About 16-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5,10-difluoro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene

16-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5,10-difluoro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (PubChem CID 162693843) has the molecular formula C38H28F2N4O2 and a molecular weight of 610.66 g/mol. Its IUPAC name is 16-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5,10-difluoro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name16-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5,10-difluoro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
PubChem CID162693843
Molecular FormulaC38H28F2N4O2
Molecular Weight610.66 g/mol
Exact Mass610.22
IUPAC Name16-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5,10-difluoro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
SMILESCOc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc4c(c3)C(C)(C)c3cc(F)cc5c6cc(F)ccc6n-4c35)n2)cc1
InChIInChI=1S/C38H28F2N4O2/c1-38(2)30-17-23(9-15-33(30)44-32-16-10-24(39)18-28(32)29-19-25(40)20-31(38)34(29)44)37-42-35(21-5-11-26(45-3)12-6-21)41-36(43-37)22-7-13-27(46-4)14-8-22/h5-20H,1-4H3
InChIKeyBGWLNZDDEUHNFE-UHFFFAOYSA-N
XLogP8.90
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.66
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 16-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5,10-difluoro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5,10-difluoro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The IUPAC name of 16-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5,10-difluoro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene (CID 162693843) is 16-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5,10-difluoro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene.
What is the SMILES notation for 16-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5,10-difluoro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The canonical SMILES for 16-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5,10-difluoro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is COc1ccc(-c2nc(-c3ccc(OC)cc3)nc(-c3ccc4c(c3)C(C)(C)c3cc(F)cc5c6cc(F)ccc6n-4c35)n2)cc1.
What is the InChIKey of 16-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5,10-difluoro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
The InChIKey is BGWLNZDDEUHNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28F2N4O2/c1-38(2)30-17-23(9-15-33(30)44-32-16-10-24(39)18-28(32)29-19-25(40)20-31(38)34(29)44)37-42-35(21-5-11-26(45-3)12-6-21)41-36(43-37)22-7-13-27(46-4)14-8-22/h5-20H,1-4H3.
What are the key properties of 16-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5,10-difluoro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene?
16-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5,10-difluoro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 610.66 g/mol, XLogP of 8.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[4,6-bis(4-methoxyphenyl)-1,3,5-triazin-2-yl]-5,10-difluoro-13,13-dimethyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 162693843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).