5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole

C65H38N4S — CID 155475301

IUPAC5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)c(-c4cc5ccccc5c5sc6ccccc6c45)c3)nc(-c3cccc4c5ccccc5c5ccccc5c34)n2)cc1
InChIInChI=1S/C65H38N4S/c1-2-17-39(18-3-1)63-66-64(68-65(67-63)52-30-16-29-50-47-24-9-8-23-45(47)46-25-10-11-27-49(46)60(50)52)43-33-34-57(69-56-31-14-12-26-48(56)53-35-40-19-4-5-20-41(40)38-58(53)69)54(37-43)55-36-42-21-6-7-22-44(42)62-61(55)51-28-13-15-32-59(51)70-62/h1-38H
InChIKeyCUIICIPTFFYBOI-UHFFFAOYSA-N
MW907.11 g/mol
LogP17.77
Rot. Bonds5

About 5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole

5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole (PubChem CID 155475301) has the molecular formula C65H38N4S and a molecular weight of 907.11 g/mol. Its IUPAC name is 5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
PubChem CID155475301
Molecular FormulaC65H38N4S
Molecular Weight907.11 g/mol
Exact Mass906.28
IUPAC Name5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)c(-c4cc5ccccc5c5sc6ccccc6c45)c3)nc(-c3cccc4c5ccccc5c5ccccc5c34)n2)cc1
InChIInChI=1S/C65H38N4S/c1-2-17-39(18-3-1)63-66-64(68-65(67-63)52-30-16-29-50-47-24-9-8-23-45(47)46-25-10-11-27-49(46)60(50)52)43-33-34-57(69-56-31-14-12-26-48(56)53-35-40-19-4-5-20-41(40)38-58(53)69)54(37-43)55-36-42-21-6-7-22-44(42)62-61(55)51-28-13-15-32-59(51)70-62/h1-38H
InChIKeyCUIICIPTFFYBOI-UHFFFAOYSA-N
XLogP17.77
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500907.11
LogP ≤ 517.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155474737
5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155474735
5-[1-[4-phenanthren-9-yl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole
CID 155039195
5-[2-dibenzothiophen-1-yl-4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155475233
5-[4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-naphtho[1,2-b][1]benzothiol-7-ylphenyl]benzo[b]carbazole
CID 155474842
5-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621257
5-[2-dibenzothiophen-4-yl-4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155475141
5-[2-naphtho[1,2-b][1]benzofuran-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155474553
5-[1-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]benzo[b]carbazole
CID 155039621
12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-dibenzothiophen-1-ylphenyl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
CID 155474878
5-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)benzo[b]carbazole
CID 166916961
5-[4-[4-dibenzothiophen-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]benzo[b]carbazole
CID 146621069

Frequently Asked Questions

What is the IUPAC name of 5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?
The IUPAC name of 5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole (CID 155475301) is 5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole.
What is the SMILES notation for 5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?
The canonical SMILES for 5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)c(-c4cc5ccccc5c5sc6ccccc6c45)c3)nc(-c3cccc4c5ccccc5c5ccccc5c34)n2)cc1.
What is the InChIKey of 5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?
The InChIKey is CUIICIPTFFYBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H38N4S/c1-2-17-39(18-3-1)63-66-64(68-65(67-63)52-30-16-29-50-47-24-9-8-23-45(47)46-25-10-11-27-49(46)60(50)52)43-33-34-57(69-56-31-14-12-26-48(56)53-35-40-19-4-5-20-41(40)38-58(53)69)54(37-43)55-36-42-21-6-7-22-44(42)62-61(55)51-28-13-15-32-59(51)70-62/h1-38H.
What are the key properties of 5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?
5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole has a molecular weight of 907.11 g/mol, XLogP of 17.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-naphtho[1,2-b][1]benzothiol-6-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 155475301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).