2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine

C25H14ClN3S — CID 146660995

IUPAC2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine
SMILESClc1nc(-c2ccccc2)nc(-c2cc3sc4ccccc4c3c3ccccc23)n1
InChIInChI=1S/C25H14ClN3S/c26-25-28-23(15-8-2-1-3-9-15)27-24(29-25)19-14-21-22(17-11-5-4-10-16(17)19)18-12-6-7-13-20(18)30-21/h1-14H
InChIKeyMIBZYBXKGLQGFQ-UHFFFAOYSA-N
MW423.93 g/mol
LogP7.38
Rot. Bonds2

About 2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine

2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine (PubChem CID 146660995) has the molecular formula C25H14ClN3S and a molecular weight of 423.93 g/mol. Its IUPAC name is 2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine
PubChem CID146660995
Molecular FormulaC25H14ClN3S
Molecular Weight423.93 g/mol
Exact Mass423.06
IUPAC Name2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine
SMILESClc1nc(-c2ccccc2)nc(-c2cc3sc4ccccc4c3c3ccccc23)n1
InChIInChI=1S/C25H14ClN3S/c26-25-28-23(15-8-2-1-3-9-15)27-24(29-25)19-14-21-22(17-11-5-4-10-16(17)19)18-12-6-7-13-20(18)30-21/h1-14H
InChIKeyMIBZYBXKGLQGFQ-UHFFFAOYSA-N
XLogP7.38
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9-chloronaphtho[2,1-b][1]benzothiol-5-yl)-4,6-diphenyl-1,3,5-triazine
CID 164707659
2-naphtho[2,1-b][1]benzothiol-4-yl-4,6-diphenyl-1,3,5-triazine
CID 155474127
2-chloro-4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazine
CID 135379549
2-chloro-4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazine
CID 118539812
2-phenyl-4-[4-(1-phenyldibenzothiophen-3-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 168850299
2-(4-naphtho[2,1-b][1]benzothiol-5-ylphenyl)-4-(4-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 163604911
9-(4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazin-2-yl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 155485246
2-[4-(4-chlorophenyl)phenyl]-4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazine
CID 166916860
2-chloro-4-dibenzothiophen-1-yl-6-[3-(8-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 168845129
2-chloro-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 123546565
2,4-di(dibenzothiophen-1-yl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 139304948
2-(3-dibenzothiophen-1-ylphenyl)-4-(4-dibenzothiophen-1-ylphenyl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 169291118

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine (CID 146660995) is 2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine is Clc1nc(-c2ccccc2)nc(-c2cc3sc4ccccc4c3c3ccccc23)n1.
What is the InChIKey of 2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine?
The InChIKey is MIBZYBXKGLQGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClN3S/c26-25-28-23(15-8-2-1-3-9-15)27-24(29-25)19-14-21-22(17-11-5-4-10-16(17)19)18-12-6-7-13-20(18)30-21/h1-14H.
What are the key properties of 2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine?
2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine has a molecular weight of 423.93 g/mol, XLogP of 7.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-naphtho[2,1-b][1]benzothiol-5-yl-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 146660995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).