4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile

C45H26N4O — CID 171745775

IUPAC4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc3ccccc3c2)nc(-c2ccccc2)nc1-c1ccc2c(c1)c1cc3c(cc1n2-c1ccccc1)oc1ccccc13
InChIInChI=1S/C45H26N4O/c46-27-38-43(31-20-19-28-11-7-8-14-30(28)23-31)47-45(29-12-3-1-4-13-29)48-44(38)32-21-22-39-35(24-32)36-25-37-34-17-9-10-18-41(34)50-42(37)26-40(36)49(39)33-15-5-2-6-16-33/h1-26H
InChIKeyHFHRIYNBHVIWDD-UHFFFAOYSA-N
MW638.73 g/mol
LogP11.50
Rot. Bonds4

About 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile

4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile (PubChem CID 171745775) has the molecular formula C45H26N4O and a molecular weight of 638.73 g/mol. Its IUPAC name is 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile
PubChem CID171745775
Molecular FormulaC45H26N4O
Molecular Weight638.73 g/mol
Exact Mass638.21
IUPAC Name4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc3ccccc3c2)nc(-c2ccccc2)nc1-c1ccc2c(c1)c1cc3c(cc1n2-c1ccccc1)oc1ccccc13
InChIInChI=1S/C45H26N4O/c46-27-38-43(31-20-19-28-11-7-8-14-30(28)23-31)47-45(29-12-3-1-4-13-29)48-44(38)32-21-22-39-35(24-32)36-25-37-34-17-9-10-18-41(34)50-42(37)26-40(36)49(39)33-15-5-2-6-16-33/h1-26H
InChIKeyHFHRIYNBHVIWDD-UHFFFAOYSA-N
XLogP11.50
TPSA67.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.73
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253018
2-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 163733499
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163722504
7-naphthalen-2-yl-2-(9-phenylcarbazol-3-yl)-5-(4-phenylphenyl)indolo[2,3-b]carbazole;2-(9-phenylcarbazol-3-yl)-5,7-bis(4-phenylphenyl)indolo[2,3-b]carbazole;10-(9-phenylcarbazol-3-yl)-7-(4-phenylphenyl)-[1]benzofuro[2,3-b]carbazole
CID 158696933
2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163636358
3-(4-naphthalen-2-yl-6-naphtho[2,3-b][1]benzofuran-2-yl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 163772071
3-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 163958673
7-phenyl-10-[4-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 134223336
4-[3-cyano-4-(5,11-diphenylindolo[3,2-b]carbazol-2-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163596205
7-phenyl-2-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[2,3-b]carbazole
CID 163573968
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzofuro[2,3-b]carbazole;7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzofuro[2,3-b]carbazole
CID 160917779
19-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-phenyl-11-oxa-15,19-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(16),2(14),3,5,7,9,12,17,20,22,24,26-dodecaene
CID 140957360

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile (CID 171745775) is 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile is N#Cc1c(-c2ccc3ccccc3c2)nc(-c2ccccc2)nc1-c1ccc2c(c1)c1cc3c(cc1n2-c1ccccc1)oc1ccccc13.
What is the InChIKey of 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile?
The InChIKey is HFHRIYNBHVIWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4O/c46-27-38-43(31-20-19-28-11-7-8-14-30(28)23-31)47-45(29-12-3-1-4-13-29)48-44(38)32-21-22-39-35(24-32)36-25-37-34-17-9-10-18-41(34)50-42(37)26-40(36)49(39)33-15-5-2-6-16-33/h1-26H.
What are the key properties of 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile?
4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile has a molecular weight of 638.73 g/mol, XLogP of 11.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 171745775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).