5-[3-naphtho[2,1-b][1]benzothiol-11-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole

C65H38N4S — CID 155430891

IUPAC5-[3-naphtho[2,1-b][1]benzothiol-11-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)cc3-c3cccc4sc5ccc6ccccc6c5c34)nc(-c3cccc4c5ccccc5c5ccccc5c34)n2)cc1
InChIInChI=1S/C65H38N4S/c1-2-17-40(18-3-1)63-66-64(68-65(67-63)53-29-14-27-50-47-23-9-8-22-45(47)46-24-10-11-26-49(46)60(50)53)52-34-33-43(69-56-30-13-12-25-48(56)55-36-41-19-4-5-20-42(41)37-57(55)69)38-54(52)51-28-15-31-58-62(51)61-44-21-7-6-16-39(44)32-35-59(61)70-58/h1-38H
InChIKeyNXZRHFWVHQSKFA-UHFFFAOYSA-N
MW907.11 g/mol
LogP17.77
Rot. Bonds5

About 5-[3-naphtho[2,1-b][1]benzothiol-11-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole

5-[3-naphtho[2,1-b][1]benzothiol-11-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole (PubChem CID 155430891) has the molecular formula C65H38N4S and a molecular weight of 907.11 g/mol. Its IUPAC name is 5-[3-naphtho[2,1-b][1]benzothiol-11-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole.

Molecular Properties

Compound Name5-[3-naphtho[2,1-b][1]benzothiol-11-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
PubChem CID155430891
Molecular FormulaC65H38N4S
Molecular Weight907.11 g/mol
Exact Mass906.28
IUPAC Name5-[3-naphtho[2,1-b][1]benzothiol-11-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
SMILESc1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)cc3-c3cccc4sc5ccc6ccccc6c5c34)nc(-c3cccc4c5ccccc5c5ccccc5c34)n2)cc1
InChIInChI=1S/C65H38N4S/c1-2-17-40(18-3-1)63-66-64(68-65(67-63)53-29-14-27-50-47-23-9-8-22-45(47)46-24-10-11-26-49(46)60(50)53)52-34-33-43(69-56-30-13-12-25-48(56)55-36-41-19-4-5-20-42(41)37-57(55)69)38-54(52)51-28-15-31-58-62(51)61-44-21-7-6-16-39(44)32-35-59(61)70-58/h1-38H
InChIKeyNXZRHFWVHQSKFA-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-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430250
5-[3-naphtho[2,3-b][1]benzothiol-1-yl-4-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430752
5-[3-dibenzothiophen-1-yl-4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430603
5-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430251
5-[9-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]benzo[b]carbazole
CID 162703781
5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-naphtho[2,1-b][1]benzothiol-11-ylphenyl]benzo[b]carbazole
CID 155474916
12-[3-dibenzothiophen-1-yl-4-[4,6-di(dibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-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 155430828
5-[4-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-naphtho[2,1-b][1]benzothiol-11-ylphenyl]benzo[b]carbazole
CID 155474859
5-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]benzo[b]carbazole
CID 170412427
5-[4-[4,6-bis(9-phenylcarbazol-1-yl)-1,3,5-triazin-2-yl]-3-dibenzothiophen-1-ylphenyl]benzo[b]carbazole
CID 155430597
5-[3-dibenzofuran-1-yl-4-[4,6-di(dibenzothiophen-2-yl)-1,3,5-triazin-2-yl]phenyl]benzo[b]carbazole
CID 155430579
5-[2-dibenzothiophen-1-yl-4-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 155475233

Frequently Asked Questions

What is the IUPAC name of 5-[3-naphtho[2,1-b][1]benzothiol-11-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?
The IUPAC name of 5-[3-naphtho[2,1-b][1]benzothiol-11-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole (CID 155430891) is 5-[3-naphtho[2,1-b][1]benzothiol-11-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-[3-naphtho[2,1-b][1]benzothiol-11-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?
The canonical SMILES for 5-[3-naphtho[2,1-b][1]benzothiol-11-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole is c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5cc6ccccc6cc54)cc3-c3cccc4sc5ccc6ccccc6c5c34)nc(-c3cccc4c5ccccc5c5ccccc5c34)n2)cc1.
What is the InChIKey of 5-[3-naphtho[2,1-b][1]benzothiol-11-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?
The InChIKey is NXZRHFWVHQSKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H38N4S/c1-2-17-40(18-3-1)63-66-64(68-65(67-63)53-29-14-27-50-47-23-9-8-22-45(47)46-24-10-11-26-49(46)60(50)53)52-34-33-43(69-56-30-13-12-25-48(56)55-36-41-19-4-5-20-42(41)37-57(55)69)38-54(52)51-28-15-31-58-62(51)61-44-21-7-6-16-39(44)32-35-59(61)70-58/h1-38H.
What are the key properties of 5-[3-naphtho[2,1-b][1]benzothiol-11-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole?
5-[3-naphtho[2,1-b][1]benzothiol-11-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-[3-naphtho[2,1-b][1]benzothiol-11-yl-4-(4-phenyl-6-triphenylen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 155430891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).