3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole

C57H38N4 — CID 170067682

IUPAC3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole
SMILESc1ccc(C2=NC(c3ccccc3-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)N=C(c3ccc4c5ccccc5c5ccccc5c4c3)N2)cc1
InChIInChI=1S/C57H38N4/c1-4-16-37(17-5-1)40-29-32-53-50(34-40)51-35-41(38-18-6-2-7-19-38)30-33-54(51)61(53)52-27-15-14-26-48(52)57-59-55(39-20-8-3-9-21-39)58-56(60-57)42-28-31-47-45-24-11-10-22-43(45)44-23-12-13-25-46(44)49(47)36-42/h1-36,57H,(H,58,59,60)
InChIKeyVPEDUAOOVKDUMQ-UHFFFAOYSA-N
MW778.96 g/mol
LogP14.07
Rot. Bonds6

About 3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole

3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole (PubChem CID 170067682) has the molecular formula C57H38N4 and a molecular weight of 778.96 g/mol. Its IUPAC name is 3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole.

Molecular Properties

Compound Name3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole
PubChem CID170067682
Molecular FormulaC57H38N4
Molecular Weight778.96 g/mol
Exact Mass778.31
IUPAC Name3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole
SMILESc1ccc(C2=NC(c3ccccc3-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)N=C(c3ccc4c5ccccc5c5ccccc5c4c3)N2)cc1
InChIInChI=1S/C57H38N4/c1-4-16-37(17-5-1)40-29-32-53-50(34-40)51-35-41(38-18-6-2-7-19-38)30-33-54(51)61(53)52-27-15-14-26-48(52)57-59-55(39-20-8-3-9-21-39)58-56(60-57)42-28-31-47-45-24-11-10-22-43(45)44-23-12-13-25-46(44)49(47)36-42/h1-36,57H,(H,58,59,60)
InChIKeyVPEDUAOOVKDUMQ-UHFFFAOYSA-N
XLogP14.07
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.96
LogP ≤ 514.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,6-diphenyl-4-[2-(4-triphenylen-2-ylphenyl)phenyl]-1,4-dihydro-1,3,5-triazine
CID 135247456
2-dibenzofuran-1-yl-9-[2-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]carbazole
CID 170130380
14-[2-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 174277095
11-phenyl-5-[2-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 167233530
9-[2-(4-phenanthren-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-2-yl)phenyl]carbazole
CID 166916359
3-[6-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-3-yl]-9-phenylcarbazole
CID 166961453
4-phenyl-12-[2-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
CID 167233528
9-[9-(2-carbazol-9-yl-6-phenyl-1,4-dihydro-1,3,5-triazin-4-yl)dibenzofuran-3-yl]-3-phenylcarbazole
CID 166961286
2-dibenzofuran-3-yl-6-phenyl-4-(7-triphenylen-2-yldibenzofuran-3-yl)-1,4-dihydro-1,3,5-triazine
CID 166961195
9-[4-[2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]dibenzofuran-3-yl]carbazole
CID 167032747
5-[6-[2,6-bis(3-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]naphtho[2,1-b][1]benzofuran-11-yl]benzo[b]carbazole
CID 163448900
2-phenyl-4-(8-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 167030467

Frequently Asked Questions

What is the IUPAC name of 3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole?
The IUPAC name of 3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole (CID 170067682) is 3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole.
What is the SMILES notation for 3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole?
The canonical SMILES for 3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole is c1ccc(C2=NC(c3ccccc3-n3c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)ccc43)N=C(c3ccc4c5ccccc5c5ccccc5c4c3)N2)cc1.
What is the InChIKey of 3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole?
The InChIKey is VPEDUAOOVKDUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4/c1-4-16-37(17-5-1)40-29-32-53-50(34-40)51-35-41(38-18-6-2-7-19-38)30-33-54(51)61(53)52-27-15-14-26-48(52)57-59-55(39-20-8-3-9-21-39)58-56(60-57)42-28-31-47-45-24-11-10-22-43(45)44-23-12-13-25-46(44)49(47)36-42/h1-36,57H,(H,58,59,60).
What are the key properties of 3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole?
3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole has a molecular weight of 778.96 g/mol, XLogP of 14.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diphenyl-9-[2-(2-phenyl-6-triphenylen-2-yl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]carbazole is sourced from PubChem (CID 170067682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).