1,3,14-trimethyl-8-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-8-azatetracyclo[7.5.1.02,7.013,15]pentadeca-2,4,6,9,11,13(15)-hexaene

C29H16F9N — CID 163539907

IUPAC1,3,14-trimethyl-8-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-8-azatetracyclo[7.5.1.02,7.013,15]pentadeca-2,4,6,9,11,13(15)-hexaene
SMILESCc1cccc2c1C1(C)c3c(cccc3N2c2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)C1C
InChIInChI=1S/C29H16F9N/c1-10-6-4-8-13-17(10)29(3)11(2)12-7-5-9-14(18(12)29)39(13)28-26(37)21(32)16(22(33)27(28)38)15-19(30)23(34)25(36)24(35)20(15)31/h4-9,11H,1-3H3
InChIKeyFAFNHXSLRLIDPP-UHFFFAOYSA-N
MW549.44 g/mol
LogP9.12
Rot. Bonds2

About 1,3,14-trimethyl-8-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-8-azatetracyclo[7.5.1.02,7.013,15]pentadeca-2,4,6,9,11,13(15)-hexaene

1,3,14-trimethyl-8-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-8-azatetracyclo[7.5.1.02,7.013,15]pentadeca-2,4,6,9,11,13(15)-hexaene (PubChem CID 163539907) has the molecular formula C29H16F9N and a molecular weight of 549.44 g/mol. Its IUPAC name is 1,3,14-trimethyl-8-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-8-azatetracyclo[7.5.1.02,7.013,15]pentadeca-2,4,6,9,11,13(15)-hexaene.

Molecular Properties

Compound Name1,3,14-trimethyl-8-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-8-azatetracyclo[7.5.1.02,7.013,15]pentadeca-2,4,6,9,11,13(15)-hexaene
PubChem CID163539907
Molecular FormulaC29H16F9N
Molecular Weight549.44 g/mol
Exact Mass549.11
IUPAC Name1,3,14-trimethyl-8-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-8-azatetracyclo[7.5.1.02,7.013,15]pentadeca-2,4,6,9,11,13(15)-hexaene
SMILESCc1cccc2c1C1(C)c3c(cccc3N2c2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)C1C
InChIInChI=1S/C29H16F9N/c1-10-6-4-8-13-17(10)29(3)11(2)12-7-5-9-14(18(12)29)39(13)28-26(37)21(32)16(22(33)27(28)38)15-19(30)23(34)25(36)24(35)20(15)31/h4-9,11H,1-3H3
InChIKeyFAFNHXSLRLIDPP-UHFFFAOYSA-N
XLogP9.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.44
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,14-trimethyl-8-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-8-azatetracyclo[7.5.1.02,7.013,15]pentadeca-2,4,6,9,11,13(15)-hexaene?
The IUPAC name of 1,3,14-trimethyl-8-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-8-azatetracyclo[7.5.1.02,7.013,15]pentadeca-2,4,6,9,11,13(15)-hexaene (CID 163539907) is 1,3,14-trimethyl-8-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-8-azatetracyclo[7.5.1.02,7.013,15]pentadeca-2,4,6,9,11,13(15)-hexaene.
What is the SMILES notation for 1,3,14-trimethyl-8-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-8-azatetracyclo[7.5.1.02,7.013,15]pentadeca-2,4,6,9,11,13(15)-hexaene?
The canonical SMILES for 1,3,14-trimethyl-8-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-8-azatetracyclo[7.5.1.02,7.013,15]pentadeca-2,4,6,9,11,13(15)-hexaene is Cc1cccc2c1C1(C)c3c(cccc3N2c2c(F)c(F)c(-c3c(F)c(F)c(F)c(F)c3F)c(F)c2F)C1C.
What is the InChIKey of 1,3,14-trimethyl-8-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-8-azatetracyclo[7.5.1.02,7.013,15]pentadeca-2,4,6,9,11,13(15)-hexaene?
The InChIKey is FAFNHXSLRLIDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F9N/c1-10-6-4-8-13-17(10)29(3)11(2)12-7-5-9-14(18(12)29)39(13)28-26(37)21(32)16(22(33)27(28)38)15-19(30)23(34)25(36)24(35)20(15)31/h4-9,11H,1-3H3.
What are the key properties of 1,3,14-trimethyl-8-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-8-azatetracyclo[7.5.1.02,7.013,15]pentadeca-2,4,6,9,11,13(15)-hexaene?
1,3,14-trimethyl-8-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-8-azatetracyclo[7.5.1.02,7.013,15]pentadeca-2,4,6,9,11,13(15)-hexaene has a molecular weight of 549.44 g/mol, XLogP of 9.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,14-trimethyl-8-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenyl]-8-azatetracyclo[7.5.1.02,7.013,15]pentadeca-2,4,6,9,11,13(15)-hexaene is sourced from PubChem (CID 163539907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).