8-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C56H25F10N7 — CID 135131387

IUPAC8-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFc1c(F)c(F)c(-c2cc(-c3cc(-n4c5ccccc5c5ccccc54)c(-n4c5cccnc5c5ncccc54)c(-n4c5ccccc5c5ccccc54)c3)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F
InChIInChI=1S/C56H25F10N7/c57-43-41(44(58)48(62)51(65)47(43)61)32-25-31(69-56(70-32)42-45(59)49(63)52(66)50(64)46(42)60)26-23-39(71-33-15-5-1-11-27(33)28-12-2-6-16-34(28)71)55(73-37-19-9-21-67-53(37)54-38(73)20-10-22-68-54)40(24-26)72-35-17-7-3-13-29(35)30-14-4-8-18-36(30)72/h1-25H
InChIKeyJEKCYZWDRJTTPA-UHFFFAOYSA-N
MW985.85 g/mol
LogP14.95
Rot. Bonds6

About 8-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 135131387) has the molecular formula C56H25F10N7 and a molecular weight of 985.85 g/mol. Its IUPAC name is 8-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID135131387
Molecular FormulaC56H25F10N7
Molecular Weight985.85 g/mol
Exact Mass985.20
IUPAC Name8-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFc1c(F)c(F)c(-c2cc(-c3cc(-n4c5ccccc5c5ccccc54)c(-n4c5cccnc5c5ncccc54)c(-n4c5ccccc5c5ccccc54)c3)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F
InChIInChI=1S/C56H25F10N7/c57-43-41(44(58)48(62)51(65)47(43)61)32-25-31(69-56(70-32)42-45(59)49(63)52(66)50(64)46(42)60)26-23-39(71-33-15-5-1-11-27(33)28-12-2-6-16-34(28)71)55(73-37-19-9-21-67-53(37)54-38(73)20-10-22-68-54)40(24-26)72-35-17-7-3-13-29(35)30-14-4-8-18-36(30)72/h1-25H
InChIKeyJEKCYZWDRJTTPA-UHFFFAOYSA-N
XLogP14.95
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.85
LogP ≤ 514.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 8-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 135131387) is 8-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Fc1c(F)c(F)c(-c2cc(-c3cc(-n4c5ccccc5c5ccccc54)c(-n4c5cccnc5c5ncccc54)c(-n4c5ccccc5c5ccccc54)c3)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F.
What is the InChIKey of 8-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is JEKCYZWDRJTTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H25F10N7/c57-43-41(44(58)48(62)51(65)47(43)61)32-25-31(69-56(70-32)42-45(59)49(63)52(66)50(64)46(42)60)26-23-39(71-33-15-5-1-11-27(33)28-12-2-6-16-34(28)71)55(73-37-19-9-21-67-53(37)54-38(73)20-10-22-68-54)40(24-26)72-35-17-7-3-13-29(35)30-14-4-8-18-36(30)72/h1-25H.
What are the key properties of 8-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 985.85 g/mol, XLogP of 14.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]-3,8,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 135131387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).