3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile

C40H25N5O — CID 159040937

IUPAC3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cccc(C2N=C(c3cccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c3)N=C(c3ccccc3)N2)c1
InChIInChI=1S/C40H25N5O/c41-24-25-10-8-13-27(20-25)39-42-38(26-11-2-1-3-12-26)43-40(44-39)28-14-9-15-29(21-28)45-34-18-6-4-16-30(34)32-23-37-33(22-35(32)45)31-17-5-7-19-36(31)46-37/h1-23,39H,(H,42,43,44)
InChIKeyJWAWDVMYXAQNFP-UHFFFAOYSA-N
MW591.67 g/mol
LogP9.05
Rot. Bonds4

About 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile

3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile (PubChem CID 159040937) has the molecular formula C40H25N5O and a molecular weight of 591.67 g/mol. Its IUPAC name is 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile
PubChem CID159040937
Molecular FormulaC40H25N5O
Molecular Weight591.67 g/mol
Exact Mass591.21
IUPAC Name3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile
SMILESN#Cc1cccc(C2N=C(c3cccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c3)N=C(c3ccccc3)N2)c1
InChIInChI=1S/C40H25N5O/c41-24-25-10-8-13-27(20-25)39-42-38(26-11-2-1-3-12-26)43-40(44-39)28-14-9-15-29(21-28)45-34-18-6-4-16-30(34)32-23-37-33(22-35(32)45)31-17-5-7-19-36(31)46-37/h1-23,39H,(H,42,43,44)
InChIKeyJWAWDVMYXAQNFP-UHFFFAOYSA-N
XLogP9.05
TPSA78.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

11-[3-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole
CID 144956755
25-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-15-phenyl-11-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,26-dodecaene
CID 145268764
3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile
CID 121322629
2-dibenzofuran-1-yl-9-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 163852611
2-[2-dibenzofuran-3-yl-4-(4-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 164975374
9-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-3-yl]-3-phenylcarbazole
CID 166961445
9-[8-[8-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-1-yl]dibenzofuran-2-yl]carbazole
CID 166962098
2-[3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]pyridine-4-carbonitrile
CID 146543126
2-phenyl-9-[8-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-2-yl]carbazole
CID 166961321
9-[17-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaen-7-yl]-2-phenylcarbazole
CID 146665085
9-[3-carbazol-9-yl-5-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 137220453
2-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-1-methyl-11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 165001762

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile?
The IUPAC name of 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile (CID 159040937) is 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile.
What is the SMILES notation for 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile?
The canonical SMILES for 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile is N#Cc1cccc(C2N=C(c3cccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c3)N=C(c3ccccc3)N2)c1.
What is the InChIKey of 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile?
The InChIKey is JWAWDVMYXAQNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N5O/c41-24-25-10-8-13-27(20-25)39-42-38(26-11-2-1-3-12-26)43-40(44-39)28-14-9-15-29(21-28)45-34-18-6-4-16-30(34)32-23-37-33(22-35(32)45)31-17-5-7-19-36(31)46-37/h1-23,39H,(H,42,43,44).
What are the key properties of 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile?
3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile has a molecular weight of 591.67 g/mol, XLogP of 9.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile is sourced from PubChem (CID 159040937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).