11-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-2-yl)benzo[b][1]benzazepine

C53H39N5 — CID 137010820

IUPAC11-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-2-yl)benzo[b][1]benzazepine
SMILESC1=Cc2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2N(c2cccc(C3NC(c4ccccc4)=NC(c4ccccc4)N3)c2)c2ccccc21
InChIInChI=1S/C53H39N5/c1-4-16-38(17-5-1)51-54-52(39-18-6-2-7-19-39)56-53(55-51)42-20-14-23-44(33-42)58-47-25-12-10-15-36(47)27-28-37-29-30-40(34-49(37)58)41-31-32-46-45-24-11-13-26-48(45)57(50(46)35-41)43-21-8-3-9-22-43/h1-35,51,53,55H,(H,54,56)
InChIKeyOQQKLEYOJLFNNC-UHFFFAOYSA-N
MW745.93 g/mol
LogP12.74
Rot. Bonds6

About 11-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-2-yl)benzo[b][1]benzazepine

11-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-2-yl)benzo[b][1]benzazepine (PubChem CID 137010820) has the molecular formula C53H39N5 and a molecular weight of 745.93 g/mol. Its IUPAC name is 11-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-2-yl)benzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-2-yl)benzo[b][1]benzazepine
PubChem CID137010820
Molecular FormulaC53H39N5
Molecular Weight745.93 g/mol
Exact Mass745.32
IUPAC Name11-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-2-yl)benzo[b][1]benzazepine
SMILESC1=Cc2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2N(c2cccc(C3NC(c4ccccc4)=NC(c4ccccc4)N3)c2)c2ccccc21
InChIInChI=1S/C53H39N5/c1-4-16-38(17-5-1)51-54-52(39-18-6-2-7-19-39)56-53(55-51)42-20-14-23-44(33-42)58-47-25-12-10-15-36(47)27-28-37-29-30-40(34-49(37)58)41-31-32-46-45-24-11-13-26-48(45)57(50(46)35-41)43-21-8-3-9-22-43/h1-35,51,53,55H,(H,54,56)
InChIKeyOQQKLEYOJLFNNC-UHFFFAOYSA-N
XLogP12.74
TPSA44.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.93
LogP ≤ 512.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-2-yl)benzo[b][1]benzazepine with MolForge

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Related Compounds

3-[9-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90132067
9-[3-[6-[4-(3-phenylphenyl)phenyl]-2-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl]phenyl]carbazole
CID 126628162
9-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 129156452
5-[3-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-7-phenylindolo[2,3-b]carbazole
CID 145085378
9-[2-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)-5-phenylphenyl]-2-phenyl-5-(9-phenylcarbazol-4-yl)carbazole
CID 174269557
11-[4-(4-naphthalen-2-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-5-phenylindolo[3,2-b]carbazole
CID 163563553
3-dibenzothiophen-2-yl-9-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]carbazole
CID 145064186
15-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-18-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 126677996
11-phenyl-12-[2-phenyl-4-[3-(4-phenylphenyl)phenyl]-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]indolo[2,3-a]carbazole
CID 174276849
12-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 145085099
9-[7-[9-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]dibenzothiophen-3-yl]carbazole
CID 166962590
18-dibenzofuran-4-yl-22-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)-10-phenyl-10,22-diazapentacyclo[11.9.0.03,11.04,9.016,21]docosa-1,3(11),4,6,8,12,14,16(21),17,19-decaene
CID 144914832

Frequently Asked Questions

What is the IUPAC name of 11-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-2-yl)benzo[b][1]benzazepine?
The IUPAC name of 11-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-2-yl)benzo[b][1]benzazepine (CID 137010820) is 11-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-2-yl)benzo[b][1]benzazepine.
What is the SMILES notation for 11-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-2-yl)benzo[b][1]benzazepine?
The canonical SMILES for 11-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-2-yl)benzo[b][1]benzazepine is C1=Cc2ccc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2N(c2cccc(C3NC(c4ccccc4)=NC(c4ccccc4)N3)c2)c2ccccc21.
What is the InChIKey of 11-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-2-yl)benzo[b][1]benzazepine?
The InChIKey is OQQKLEYOJLFNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H39N5/c1-4-16-38(17-5-1)51-54-52(39-18-6-2-7-19-39)56-53(55-51)42-20-14-23-44(33-42)58-47-25-12-10-15-36(47)27-28-37-29-30-40(34-49(37)58)41-31-32-46-45-24-11-13-26-48(45)57(50(46)35-41)43-21-8-3-9-22-43/h1-35,51,53,55H,(H,54,56).
What are the key properties of 11-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-2-yl)benzo[b][1]benzazepine?
11-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-2-yl)benzo[b][1]benzazepine has a molecular weight of 745.93 g/mol, XLogP of 12.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-2-(9-phenylcarbazol-2-yl)benzo[b][1]benzazepine is sourced from PubChem (CID 137010820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).