9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole

C60H33F4N9 — CID 138700395

IUPAC9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole
SMILESFc1c(F)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(F)c(F)c1-c1cc(-n2c3ccccc3c3ccncc32)c(-n2c3ccccc3c3ccncc32)c(-n2c3ccccc3c3ccncc32)c1
InChIInChI=1S/C60H33F4N9/c61-53-51(54(62)56(64)52(55(53)63)60-69-58(34-13-3-1-4-14-34)68-59(70-60)35-15-5-2-6-16-35)36-29-46(71-43-20-10-7-17-37(43)40-23-26-65-31-48(40)71)57(73-45-22-12-9-19-39(45)42-25-28-67-33-50(42)73)47(30-36)72-44-21-11-8-18-38(44)41-24-27-66-32-49(41)72/h1-33H
InChIKeyULMQIKYFFINFMG-UHFFFAOYSA-N
MW955.98 g/mol
LogP14.57
Rot. Bonds7

About 9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole

9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole (PubChem CID 138700395) has the molecular formula C60H33F4N9 and a molecular weight of 955.98 g/mol. Its IUPAC name is 9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole.

Molecular Properties

Compound Name9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole
PubChem CID138700395
Molecular FormulaC60H33F4N9
Molecular Weight955.98 g/mol
Exact Mass955.28
IUPAC Name9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole
SMILESFc1c(F)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(F)c(F)c1-c1cc(-n2c3ccccc3c3ccncc32)c(-n2c3ccccc3c3ccncc32)c(-n2c3ccccc3c3ccncc32)c1
InChIInChI=1S/C60H33F4N9/c61-53-51(54(62)56(64)52(55(53)63)60-69-58(34-13-3-1-4-14-34)68-59(70-60)35-15-5-2-6-16-35)36-29-46(71-43-20-10-7-17-37(43)40-23-26-65-31-48(40)71)57(73-45-22-12-9-19-39(45)42-25-28-67-33-50(42)73)47(30-36)72-44-21-11-8-18-38(44)41-24-27-66-32-49(41)72/h1-33H
InChIKeyULMQIKYFFINFMG-UHFFFAOYSA-N
XLogP14.57
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.98
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole?
The IUPAC name of 9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole (CID 138700395) is 9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole.
What is the SMILES notation for 9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole?
The canonical SMILES for 9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole is Fc1c(F)c(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(F)c(F)c1-c1cc(-n2c3ccccc3c3ccncc32)c(-n2c3ccccc3c3ccncc32)c(-n2c3ccccc3c3ccncc32)c1.
What is the InChIKey of 9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole?
The InChIKey is ULMQIKYFFINFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H33F4N9/c61-53-51(54(62)56(64)52(55(53)63)60-69-58(34-13-3-1-4-14-34)68-59(70-60)35-15-5-2-6-16-35)36-29-46(71-43-20-10-7-17-37(43)40-23-26-65-31-48(40)71)57(73-45-22-12-9-19-39(45)42-25-28-67-33-50(42)73)47(30-36)72-44-21-11-8-18-38(44)41-24-27-66-32-49(41)72/h1-33H.
What are the key properties of 9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole?
9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole has a molecular weight of 955.98 g/mol, XLogP of 14.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2,3,5,6-tetrafluorophenyl]-2,6-bis(pyrido[3,4-b]indol-9-yl)phenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 138700395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).