10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

C35H15F10N5 — CID 88886158

IUPAC10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESCC1(C)c2ccccc2-n2c3ncccc3c3cc(-c4nc(-c5c(F)c(F)c(F)c(F)c5F)nc(-c5c(F)c(F)c(F)c(F)c5F)n4)cc1c32
InChIInChI=1S/C35H15F10N5/c1-35(2)15-7-3-4-8-17(15)50-30-14(13-6-5-9-46-34(13)50)10-12(11-16(30)35)31-47-32(18-20(36)24(40)28(44)25(41)21(18)37)49-33(48-31)19-22(38)26(42)29(45)27(43)23(19)39/h3-11H,1-2H3
InChIKeyACCINLAMSFCACS-UHFFFAOYSA-N
MW695.52 g/mol
LogP9.40
Rot. Bonds3

About 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene

10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (PubChem CID 88886158) has the molecular formula C35H15F10N5 and a molecular weight of 695.52 g/mol. Its IUPAC name is 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
PubChem CID88886158
Molecular FormulaC35H15F10N5
Molecular Weight695.52 g/mol
Exact Mass695.12
IUPAC Name10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
SMILESCC1(C)c2ccccc2-n2c3ncccc3c3cc(-c4nc(-c5c(F)c(F)c(F)c(F)c5F)nc(-c5c(F)c(F)c(F)c(F)c5F)n4)cc1c32
InChIInChI=1S/C35H15F10N5/c1-35(2)15-7-3-4-8-17(15)50-30-14(13-6-5-9-46-34(13)50)10-12(11-16(30)35)31-47-32(18-20(36)24(40)28(44)25(41)21(18)37)49-33(48-31)19-22(38)26(42)29(45)27(43)23(19)39/h3-11H,1-2H3
InChIKeyACCINLAMSFCACS-UHFFFAOYSA-N
XLogP9.40
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.52
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene (CID 88886158) is 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is CC1(C)c2ccccc2-n2c3ncccc3c3cc(-c4nc(-c5c(F)c(F)c(F)c(F)c5F)nc(-c5c(F)c(F)c(F)c(F)c5F)n4)cc1c32.
What is the InChIKey of 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
The InChIKey is ACCINLAMSFCACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H15F10N5/c1-35(2)15-7-3-4-8-17(15)50-30-14(13-6-5-9-46-34(13)50)10-12(11-16(30)35)31-47-32(18-20(36)24(40)28(44)25(41)21(18)37)49-33(48-31)19-22(38)26(42)29(45)27(43)23(19)39/h3-11H,1-2H3.
What are the key properties of 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene?
10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene has a molecular weight of 695.52 g/mol, XLogP of 9.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4,6-bis(2,3,4,5,6-pentafluorophenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 88886158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).