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

C83H49N13 — CID 170664788

IUPAC3-(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
SMILES[C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c(-c3nc(-c4ccccc4)nc(-c4cc([N+]#[C-])ccc4-n4c5ccccc5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)n3)c2)cc1
InChIInChI=1S/C83H49N13/c1-84-61-41-36-52(37-42-61)58-38-44-73(95-69-34-20-18-32-63(69)65-49-59(39-45-71(65)95)80-88-75(53-22-8-3-9-23-53)86-76(89-80)54-24-10-4-11-25-54)67(48-58)82-92-79(57-30-16-7-17-31-57)93-83(94-82)68-51-62(85-2)43-47-74(68)96-70-35-21-19-33-64(70)66-50-60(40-46-72(66)96)81-90-77(55-26-12-5-13-27-55)87-78(91-81)56-28-14-6-15-29-56/h3-51H
InChIKeyUHRPUSATLFTCLL-UHFFFAOYSA-N
MW1228.40 g/mol
LogP20.21
Rot. Bonds12

About 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

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 (PubChem CID 170664788) has the molecular formula C83H49N13 and a molecular weight of 1228.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID170664788
Molecular FormulaC83H49N13
Molecular Weight1228.40 g/mol
Exact Mass1227.42
IUPAC Name3-(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
SMILES[C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c(-c3nc(-c4ccccc4)nc(-c4cc([N+]#[C-])ccc4-n4c5ccccc5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)n3)c2)cc1
InChIInChI=1S/C83H49N13/c1-84-61-41-36-52(37-42-61)58-38-44-73(95-69-34-20-18-32-63(69)65-49-59(39-45-71(65)95)80-88-75(53-22-8-3-9-23-53)86-76(89-80)54-24-10-4-11-25-54)67(48-58)82-92-79(57-30-16-7-17-31-57)93-83(94-82)68-51-62(85-2)43-47-74(68)96-70-35-21-19-33-64(70)66-50-60(40-46-72(66)96)81-90-77(55-26-12-5-13-27-55)87-78(91-81)56-28-14-6-15-29-56/h3-51H
InChIKeyUHRPUSATLFTCLL-UHFFFAOYSA-N
XLogP20.21
TPSA134.59 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001228.40
LogP ≤ 520.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazole
CID 154602990
9-[4-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-(2-isocyanophenyl)phenyl]-3,6-diphenylcarbazole
CID 170533088
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-(2-isocyanophenyl)-4-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
CID 153432277
CID 174289350
CID 174289350
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 137421138
9-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole
CID 137414597
4-[6-(4-cyanophenyl)-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(4-isocyanophenyl)-6-(4-methylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 163731985
9-[2-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170533107
4-[9-[2-[2-[3,6-bis(4-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-6-(4-cyanophenyl)carbazol-3-yl]benzonitrile
CID 154603020
4-(3,6-diphenylcarbazol-9-yl)-3-[4-[2-(3,6-diphenylcarbazol-9-yl)-5-isocyanophenyl]-6-[4-(3-isocyanophenyl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 169287415
9-[2,4-bis(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-3-phenylcarbazole
CID 137414472
9-[2-(2-carbazol-9-ylphenyl)-4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-isocyanocarbazole
CID 155761350

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [C-]#[N+]c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)ccc43)c(-c3nc(-c4ccccc4)nc(-c4cc([N+]#[C-])ccc4-n4c5ccccc5c5cc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)ccc54)n3)c2)cc1.
What is the InChIKey of 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?
The InChIKey is UHRPUSATLFTCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H49N13/c1-84-61-41-36-52(37-42-61)58-38-44-73(95-69-34-20-18-32-63(69)65-49-59(39-45-71(65)95)80-88-75(53-22-8-3-9-23-53)86-76(89-80)54-24-10-4-11-25-54)67(48-58)82-92-79(57-30-16-7-17-31-57)93-83(94-82)68-51-62(85-2)43-47-74(68)96-70-35-21-19-33-64(70)66-50-60(40-46-72(66)96)81-90-77(55-26-12-5-13-27-55)87-78(91-81)56-28-14-6-15-29-56/h3-51H.
What are the key properties of 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?
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 has a molecular weight of 1228.40 g/mol, XLogP of 20.21, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170664788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).