5-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]pyrido[3,2-b]indole

C57H26F10N6 — CID 135130852

IUPAC5-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]pyrido[3,2-b]indole
SMILESFc1c(F)c(F)c(-c2cc(-c3cc(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ncccc54)c(-n4c5ccccc5c5ccccc54)c3)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F
InChIInChI=1S/C57H26F10N6/c58-45-43(46(59)50(63)53(66)49(45)62)34-26-33(69-57(70-34)44-47(60)51(64)54(67)52(65)48(44)61)27-24-41(71-35-17-6-1-12-28(35)29-13-2-7-18-36(29)71)56(73-39-21-10-5-16-32(39)55-40(73)22-11-23-68-55)42(25-27)72-37-19-8-3-14-30(37)31-15-4-9-20-38(31)72/h1-26H
InChIKeyMMFZGMQHMKVZOP-UHFFFAOYSA-N
MW984.86 g/mol
LogP15.55
Rot. Bonds6

About 5-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]pyrido[3,2-b]indole

5-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]pyrido[3,2-b]indole (PubChem CID 135130852) has the molecular formula C57H26F10N6 and a molecular weight of 984.86 g/mol. Its IUPAC name is 5-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]pyrido[3,2-b]indole.

Molecular Properties

Compound Name5-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]pyrido[3,2-b]indole
PubChem CID135130852
Molecular FormulaC57H26F10N6
Molecular Weight984.86 g/mol
Exact Mass984.21
IUPAC Name5-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]pyrido[3,2-b]indole
SMILESFc1c(F)c(F)c(-c2cc(-c3cc(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ncccc54)c(-n4c5ccccc5c5ccccc54)c3)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F
InChIInChI=1S/C57H26F10N6/c58-45-43(46(59)50(63)53(66)49(45)62)34-26-33(69-57(70-34)44-47(60)51(64)54(67)52(65)48(44)61)27-24-41(71-35-17-6-1-12-28(35)29-13-2-7-18-36(29)71)56(73-39-21-10-5-16-32(39)55-40(73)22-11-23-68-55)42(25-27)72-37-19-8-3-14-30(37)31-15-4-9-20-38(31)72/h1-26H
InChIKeyMMFZGMQHMKVZOP-UHFFFAOYSA-N
XLogP15.55
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.86
LogP ≤ 515.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]pyrido[3,2-b]indole?
The IUPAC name of 5-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]pyrido[3,2-b]indole (CID 135130852) is 5-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]pyrido[3,2-b]indole.
What is the SMILES notation for 5-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]pyrido[3,2-b]indole?
The canonical SMILES for 5-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]pyrido[3,2-b]indole is Fc1c(F)c(F)c(-c2cc(-c3cc(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5ncccc54)c(-n4c5ccccc5c5ccccc54)c3)nc(-c3c(F)c(F)c(F)c(F)c3F)n2)c(F)c1F.
What is the InChIKey of 5-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]pyrido[3,2-b]indole?
The InChIKey is MMFZGMQHMKVZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H26F10N6/c58-45-43(46(59)50(63)53(66)49(45)62)34-26-33(69-57(70-34)44-47(60)51(64)54(67)52(65)48(44)61)27-24-41(71-35-17-6-1-12-28(35)29-13-2-7-18-36(29)71)56(73-39-21-10-5-16-32(39)55-40(73)22-11-23-68-55)42(25-27)72-37-19-8-3-14-30(37)31-15-4-9-20-38(31)72/h1-26H.
What are the key properties of 5-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]pyrido[3,2-b]indole?
5-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]pyrido[3,2-b]indole has a molecular weight of 984.86 g/mol, XLogP of 15.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2,6-bis(2,3,4,5,6-pentafluorophenyl)pyrimidin-4-yl]-2,6-di(carbazol-9-yl)phenyl]pyrido[3,2-b]indole is sourced from PubChem (CID 135130852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).