2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine

C51H31N3S — CID 163604911

IUPAC2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)nc(-c3ccc(-c4cc5sc6ccccc6c5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C51H31N3S/c1-2-11-35(12-3-1)49-52-50(36-23-18-32(19-24-36)38-28-29-41-39(30-38)27-22-33-10-4-5-13-40(33)41)54-51(53-49)37-25-20-34(21-26-37)45-31-47-48(43-15-7-6-14-42(43)45)44-16-8-9-17-46(44)55-47/h1-31H
InChIKeyLQNKQKYNKXGVHD-UHFFFAOYSA-N
MW717.90 g/mol
LogP14.03
Rot. Bonds5

About 2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine

2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine (PubChem CID 163604911) has the molecular formula C51H31N3S and a molecular weight of 717.90 g/mol. Its IUPAC name is 2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
PubChem CID163604911
Molecular FormulaC51H31N3S
Molecular Weight717.90 g/mol
Exact Mass717.22
IUPAC Name2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)nc(-c3ccc(-c4cc5sc6ccccc6c5c5ccccc45)cc3)n2)cc1
InChIInChI=1S/C51H31N3S/c1-2-11-35(12-3-1)49-52-50(36-23-18-32(19-24-36)38-28-29-41-39(30-38)27-22-33-10-4-5-13-40(33)41)54-51(53-49)37-25-20-34(21-26-37)45-31-47-48(43-15-7-6-14-42(43)45)44-16-8-9-17-46(44)55-47/h1-31H
InChIKeyLQNKQKYNKXGVHD-UHFFFAOYSA-N
XLogP14.03
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.90
LogP ≤ 514.03
H-Bond Donors ≤ 50
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-(1-phenanthren-2-yldibenzothiophen-3-yl)-4,6-diphenyl-1,3,5-triazine
CID 174328600
2-[4-[2-(4-phenanthren-2-ylphenyl)dibenzothiophen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142491022
2-phenanthren-2-yl-4-(9-phenyldibenzothiophen-3-yl)-6-(4-phenylphenyl)-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine;2-(9-phenyldibenzothiophen-3-yl)-4-(4-phenylphenyl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 165094130
2-naphtho[2,1-b][1]benzothiol-3-yl-4-phenanthren-3-yl-6-phenyl-1,3,5-triazine
CID 155473967
2-naphthalen-2-yl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 174328770
2-(8-chrysen-2-yldibenzothiophen-1-yl)-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 155762434
2-(4-phenanthren-2-ylphenyl)-4-phenyl-[1]benzothiolo[2,3-d]pyrimidine
CID 130210670
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(3-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 174328334
N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-phenylaniline
CID 170038269
2-naphthalen-2-yl-4-(9-phenylnaphtho[2,1-b][1]benzothiol-5-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164707834
2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850299
4-(4-phenanthren-2-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(3-phenylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 159312477

Frequently Asked Questions

What is the IUPAC name of 2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine (CID 163604911) is 2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)nc(-c3ccc(-c4cc5sc6ccccc6c5c5ccccc45)cc3)n2)cc1.
What is the InChIKey of 2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine?
The InChIKey is LQNKQKYNKXGVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S/c1-2-11-35(12-3-1)49-52-50(36-23-18-32(19-24-36)38-28-29-41-39(30-38)27-22-33-10-4-5-13-40(33)41)54-51(53-49)37-25-20-34(21-26-37)45-31-47-48(43-15-7-6-14-42(43)45)44-16-8-9-17-46(44)55-47/h1-31H.
What are the key properties of 2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine?
2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 717.90 g/mol, XLogP of 14.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 163604911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).