4-[3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile

C52H30N12 — CID 142452266

IUPAC4-[3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2c(-n3c4ccc(-c5ncccn5)cc4c4cc(-c5ncccn5)ccc43)cncc2-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)cc1
InChIInChI=1S/C52H30N12/c53-29-32-5-7-33(8-6-32)48-46(63-42-13-9-34(49-55-17-1-18-56-49)25-38(42)39-26-35(10-14-43(39)63)50-57-19-2-20-58-50)30-54-31-47(48)64-44-15-11-36(51-59-21-3-22-60-51)27-40(44)41-28-37(12-16-45(41)64)52-61-23-4-24-62-52/h1-28,30-31H
InChIKeyBWUJQJLEHPHZJP-UHFFFAOYSA-N
MW822.90 g/mol
LogP10.64
Rot. Bonds7

About 4-[3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile

4-[3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile (PubChem CID 142452266) has the molecular formula C52H30N12 and a molecular weight of 822.90 g/mol. Its IUPAC name is 4-[3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name4-[3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile
PubChem CID142452266
Molecular FormulaC52H30N12
Molecular Weight822.90 g/mol
Exact Mass822.27
IUPAC Name4-[3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile
SMILESN#Cc1ccc(-c2c(-n3c4ccc(-c5ncccn5)cc4c4cc(-c5ncccn5)ccc43)cncc2-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)cc1
InChIInChI=1S/C52H30N12/c53-29-32-5-7-33(8-6-32)48-46(63-42-13-9-34(49-55-17-1-18-56-49)25-38(42)39-26-35(10-14-43(39)63)50-57-19-2-20-58-50)30-54-31-47(48)64-44-15-11-36(51-59-21-3-22-60-51)27-40(44)41-28-37(12-16-45(41)64)52-61-23-4-24-62-52/h1-28,30-31H
InChIKeyBWUJQJLEHPHZJP-UHFFFAOYSA-N
XLogP10.64
TPSA149.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.90
LogP ≤ 510.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile?
The IUPAC name of 4-[3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile (CID 142452266) is 4-[3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile.
What is the SMILES notation for 4-[3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile?
The canonical SMILES for 4-[3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile is N#Cc1ccc(-c2c(-n3c4ccc(-c5ncccn5)cc4c4cc(-c5ncccn5)ccc43)cncc2-n2c3ccc(-c4ncccn4)cc3c3cc(-c4ncccn4)ccc32)cc1.
What is the InChIKey of 4-[3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile?
The InChIKey is BWUJQJLEHPHZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H30N12/c53-29-32-5-7-33(8-6-32)48-46(63-42-13-9-34(49-55-17-1-18-56-49)25-38(42)39-26-35(10-14-43(39)63)50-57-19-2-20-58-50)30-54-31-47(48)64-44-15-11-36(51-59-21-3-22-60-51)27-40(44)41-28-37(12-16-45(41)64)52-61-23-4-24-62-52/h1-28,30-31H.
What are the key properties of 4-[3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile?
4-[3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile has a molecular weight of 822.90 g/mol, XLogP of 10.64, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[3,6-di(pyrimidin-2-yl)carbazol-9-yl]-4-pyridinyl]benzonitrile is sourced from PubChem (CID 142452266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).