4-[6-phenyl-2-[5-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile

C46H30N6 — CID 144595955

IUPAC4-[6-phenyl-2-[5-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC(c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)cn3)n2)=CC1
InChIInChI=1S/C46H30N6/c47-28-30-19-21-32(22-20-30)41-27-40(31-11-3-1-4-12-31)49-46(50-41)39-26-23-34(29-48-39)52-43-18-10-8-16-36(43)38-25-24-37-35-15-7-9-17-42(35)51(44(37)45(38)52)33-13-5-2-6-14-33/h1-19,21-27,29-30H,20H2
InChIKeyIMSQEMYGISKGDR-UHFFFAOYSA-N
MW666.79 g/mol
LogP10.88
Rot. Bonds5

About 4-[6-phenyl-2-[5-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile

4-[6-phenyl-2-[5-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 144595955) has the molecular formula C46H30N6 and a molecular weight of 666.79 g/mol. Its IUPAC name is 4-[6-phenyl-2-[5-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[6-phenyl-2-[5-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile
PubChem CID144595955
Molecular FormulaC46H30N6
Molecular Weight666.79 g/mol
Exact Mass666.25
IUPAC Name4-[6-phenyl-2-[5-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC(c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)cn3)n2)=CC1
InChIInChI=1S/C46H30N6/c47-28-30-19-21-32(22-20-30)41-27-40(31-11-3-1-4-12-31)49-46(50-41)39-26-23-34(29-48-39)52-43-18-10-8-16-36(43)38-25-24-37-35-15-7-9-17-42(35)51(44(37)45(38)52)33-13-5-2-6-14-33/h1-19,21-27,29-30H,20H2
InChIKeyIMSQEMYGISKGDR-UHFFFAOYSA-N
XLogP10.88
TPSA72.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.79
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

12-[4,6-bis(6-phenyl-3-pyridinyl)pyrimidin-2-yl]-11-phenylindolo[2,3-a]carbazole
CID 58142345
9-[6-(2,6-diphenylpyrimidin-4-yl)-3-pyridinyl]carbazole
CID 130359562
12-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 118501935
5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene;5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-15,18-diphenyl-5,15,18-triazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 159556632
12-[2,6-bis(2-phenylpyrimidin-5-yl)-4-pyridinyl]-11-phenylindolo[2,3-a]carbazole;11-(4-carbazol-9-ylphenyl)-12-(2,6-diphenyl-4-pyridinyl)indolo[2,3-a]carbazole;12-[2-(3-carbazol-9-ylphenyl)-6-phenyl-4-pyridinyl]-11-phenylindolo[2,3-a]carbazole
CID 159564532
12-(3-phenylphenyl)-11-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]indolo[2,3-a]carbazole
CID 121385286
9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 118699054
4-[6-(4-fluorophenyl)-4-[4-(11-phenylindolo[2,3-a]carbazol-12-yl)phenyl]-2-pyridinyl]cyclohexa-1,5-diene-1-carbonitrile
CID 144596019
2-[6-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]carbazol-3-yl]-9-phenylcarbazol-2-yl]-6-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-pyridinyl]-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-9-phenylcarbazole
CID 163560758
5-phenyl-3-(11-phenylindolo[2,3-a]carbazol-12-yl)pyridine-2-carbonitrile
CID 163576090
11-phenyl-12-[2-phenyl-6-(9-phenylcarbazol-3-yl)-4-pyridinyl]indolo[2,3-a]carbazole
CID 118041109
11-phenyl-12-(2-phenylquinolin-4-yl)indolo[2,3-a]carbazole
CID 118501924

Frequently Asked Questions

What is the IUPAC name of 4-[6-phenyl-2-[5-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 4-[6-phenyl-2-[5-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile (CID 144595955) is 4-[6-phenyl-2-[5-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 4-[6-phenyl-2-[5-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 4-[6-phenyl-2-[5-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile is N#CC1C=CC(c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)cn3)n2)=CC1.
What is the InChIKey of 4-[6-phenyl-2-[5-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is IMSQEMYGISKGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N6/c47-28-30-19-21-32(22-20-30)41-27-40(31-11-3-1-4-12-31)49-46(50-41)39-26-23-34(29-48-39)52-43-18-10-8-16-36(43)38-25-24-37-35-15-7-9-17-42(35)51(44(37)45(38)52)33-13-5-2-6-14-33/h1-19,21-27,29-30H,20H2.
What are the key properties of 4-[6-phenyl-2-[5-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile?
4-[6-phenyl-2-[5-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 666.79 g/mol, XLogP of 10.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-phenyl-2-[5-(11-phenylindolo[2,3-a]carbazol-12-yl)-2-pyridinyl]pyrimidin-4-yl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 144595955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).