9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole

C52H33N5O — CID 167403636

IUPAC9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2)cc(C2=NC(c3ccc4c(c3)oc3ccccc34)=NC(c3ccccc3)N2)cc1-c1ccccc1
InChIInChI=1S/C52H33N5O/c1-53-38-26-28-46-44(32-38)39-21-11-13-23-45(39)57(46)49-42(33-15-5-2-6-16-33)29-37(30-43(49)34-17-7-3-8-18-34)52-55-50(35-19-9-4-10-20-35)54-51(56-52)36-25-27-41-40-22-12-14-24-47(40)58-48(41)31-36/h2-32,50H,(H,54,55,56)
InChIKeyBFPWRQAVAXNQDG-UHFFFAOYSA-N
MW743.87 g/mol
LogP13.06
Rot. Bonds6

About 9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole

9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole (PubChem CID 167403636) has the molecular formula C52H33N5O and a molecular weight of 743.87 g/mol. Its IUPAC name is 9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole.

Molecular Properties

Compound Name9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole
PubChem CID167403636
Molecular FormulaC52H33N5O
Molecular Weight743.87 g/mol
Exact Mass743.27
IUPAC Name9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2)cc(C2=NC(c3ccc4c(c3)oc3ccccc34)=NC(c3ccccc3)N2)cc1-c1ccccc1
InChIInChI=1S/C52H33N5O/c1-53-38-26-28-46-44(32-38)39-21-11-13-23-45(39)57(46)49-42(33-15-5-2-6-16-33)29-37(30-43(49)34-17-7-3-8-18-34)52-55-50(35-19-9-4-10-20-35)54-51(56-52)36-25-27-41-40-22-12-14-24-47(40)58-48(41)31-36/h2-32,50H,(H,54,55,56)
InChIKeyBFPWRQAVAXNQDG-UHFFFAOYSA-N
XLogP13.06
TPSA59.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.87
LogP ≤ 513.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2,6-di(carbazol-9-yl)-9-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-bis(4-phenylphenyl)phenyl]carbazole
CID 153304562
9-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-3-yl]-3-phenylcarbazole
CID 166961445
3-[4-[9-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-2-yl]phenyl]-9-phenylcarbazole
CID 166914794
9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole
CID 153301207
9-[9-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-4-yl]carbazole
CID 166961329
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-[3-(4-naphthalen-2-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-1-yl]-9-phenylcarbazole
CID 154938549
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
9-[7-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-4-yl]-3-phenylcarbazole
CID 146395780
2-dibenzofuran-1-yl-9-[3-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole
CID 163852611
4-dibenzofuran-2-yl-2-phenyl-6-[8-[3-(3-triphenylen-2-ylphenyl)phenyl]dibenzofuran-3-yl]-1,2-dihydro-1,3,5-triazine
CID 155002341
9-[9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-7-phenyldibenzofuran-3-yl]-3-phenylcarbazole
CID 163680137

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole?
The IUPAC name of 9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole (CID 167403636) is 9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole.
What is the SMILES notation for 9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole?
The canonical SMILES for 9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2)cc(C2=NC(c3ccc4c(c3)oc3ccccc34)=NC(c3ccccc3)N2)cc1-c1ccccc1.
What is the InChIKey of 9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole?
The InChIKey is BFPWRQAVAXNQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N5O/c1-53-38-26-28-46-44(32-38)39-21-11-13-23-45(39)57(46)49-42(33-15-5-2-6-16-33)29-37(30-43(49)34-17-7-3-8-18-34)52-55-50(35-19-9-4-10-20-35)54-51(56-52)36-25-27-41-40-22-12-14-24-47(40)58-48(41)31-36/h2-32,50H,(H,54,55,56).
What are the key properties of 9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole?
9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole has a molecular weight of 743.87 g/mol, XLogP of 13.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-dibenzofuran-3-yl-2-phenyl-1,2-dihydro-1,3,5-triazin-6-yl)-2,6-diphenylphenyl]-3-isocyanocarbazole is sourced from PubChem (CID 167403636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).