3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-isocyano-9-quinolin-2-ylcarbazole

C49H30N6 — CID 123192697

IUPAC3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-isocyano-9-quinolin-2-ylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)ccc1n2-c1ccc2ccccc2n1
InChIInChI=1S/C49H30N6/c1-50-40-26-28-45-42(31-40)41-30-39(24-27-44(41)55(45)46-29-25-36-14-8-9-15-43(36)51-46)49-53-47(37-20-16-34(17-21-37)32-10-4-2-5-11-32)52-48(54-49)38-22-18-35(19-23-38)33-12-6-3-7-13-33/h2-31H
InChIKeyHWKRWWABPGPQEZ-UHFFFAOYSA-N
MW702.82 g/mol
LogP12.40
Rot. Bonds6

About 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-isocyano-9-quinolin-2-ylcarbazole

3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-isocyano-9-quinolin-2-ylcarbazole (PubChem CID 123192697) has the molecular formula C49H30N6 and a molecular weight of 702.82 g/mol. Its IUPAC name is 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-isocyano-9-quinolin-2-ylcarbazole.

Molecular Properties

Compound Name3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-isocyano-9-quinolin-2-ylcarbazole
PubChem CID123192697
Molecular FormulaC49H30N6
Molecular Weight702.82 g/mol
Exact Mass702.25
IUPAC Name3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-isocyano-9-quinolin-2-ylcarbazole
SMILES[C-]#[N+]c1ccc2c(c1)c1cc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)ccc1n2-c1ccc2ccccc2n1
InChIInChI=1S/C49H30N6/c1-50-40-26-28-45-42(31-40)41-30-39(24-27-44(41)55(45)46-29-25-36-14-8-9-15-43(36)51-46)49-53-47(37-20-16-34(17-21-37)32-10-4-2-5-11-32)52-48(54-49)38-22-18-35(19-23-38)33-12-6-3-7-13-33/h2-31H
InChIKeyHWKRWWABPGPQEZ-UHFFFAOYSA-N
XLogP12.40
TPSA60.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.82
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-6-isocyano-9-quinolin-2-ylcarbazole
CID 123833312
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyano-9-phenylcarbazole
CID 123235900
3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole
CID 123531469
3-(10-anthracen-9-ylanthracen-9-yl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanocarbazole
CID 123508714
9-[2-[3-(4-isocyanophenyl)phenyl]-6-phenylpyrimidin-4-yl]-3,6-diphenylcarbazole;9-[2-[4-(4-isocyanophenyl)phenyl]-6-phenylpyrimidin-4-yl]-3,6-diphenylcarbazole;9-[6-[3-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-3,6-diphenylcarbazole;9-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-3,6-diphenylcarbazole
CID 159388704
9-dibenzofuran-2-yl-3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyanocarbazole;3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-naphthalen-1-ylcarbazole;3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-pyridin-3-ylcarbazole;3-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-6-isocyano-9-quinolin-2-ylcarbazole
CID 158706195
3-[9-[4-[4-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 123503758
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-isocyanophenyl]carbazole
CID 170664788
3-(4-chrysen-6-ylphenyl)-6-isocyano-9-phenylcarbazole;3-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)chrysen-6-yl]-6-isocyano-9-phenylcarbazole
CID 158623914
9-[6-(3,6-diphenylcarbazol-9-yl)-2-phenylpyrimidin-4-yl]-3,6-diphenylcarbazole
CID 59330290
9-[4-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-3-isocyano-6-phenylcarbazole
CID 153301207
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyano-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 162693852

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-isocyano-9-quinolin-2-ylcarbazole?
The IUPAC name of 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-isocyano-9-quinolin-2-ylcarbazole (CID 123192697) is 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-isocyano-9-quinolin-2-ylcarbazole.
What is the SMILES notation for 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-isocyano-9-quinolin-2-ylcarbazole?
The canonical SMILES for 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-isocyano-9-quinolin-2-ylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)ccc1n2-c1ccc2ccccc2n1.
What is the InChIKey of 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-isocyano-9-quinolin-2-ylcarbazole?
The InChIKey is HWKRWWABPGPQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N6/c1-50-40-26-28-45-42(31-40)41-30-39(24-27-44(41)55(45)46-29-25-36-14-8-9-15-43(36)51-46)49-53-47(37-20-16-34(17-21-37)32-10-4-2-5-11-32)52-48(54-49)38-22-18-35(19-23-38)33-12-6-3-7-13-33/h2-31H.
What are the key properties of 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-isocyano-9-quinolin-2-ylcarbazole?
3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-isocyano-9-quinolin-2-ylcarbazole has a molecular weight of 702.82 g/mol, XLogP of 12.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-6-isocyano-9-quinolin-2-ylcarbazole is sourced from PubChem (CID 123192697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).