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

C37H23N3S — CID 174310512

IUPAC2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc5ccccc5c5sc6ccccc6c45)n3)cc2)cc1
InChIInChI=1S/C37H23N3S/c1-3-11-24(12-4-1)25-19-21-27(22-20-25)36-38-35(26-13-5-2-6-14-26)39-37(40-36)31-23-28-15-7-8-16-29(28)34-33(31)30-17-9-10-18-32(30)41-34/h1-23H
InChIKeyXKXNVEZOOMEALH-UHFFFAOYSA-N
MW541.68 g/mol
LogP10.06
Rot. Bonds4

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

2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 174310512) has the molecular formula C37H23N3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID174310512
Molecular FormulaC37H23N3S
Molecular Weight541.68 g/mol
Exact Mass541.16
IUPAC Name2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc5ccccc5c5sc6ccccc6c45)n3)cc2)cc1
InChIInChI=1S/C37H23N3S/c1-3-11-24(12-4-1)25-19-21-27(22-20-25)36-38-35(26-13-5-2-6-14-26)39-37(40-36)31-23-28-15-7-8-16-29(28)34-33(31)30-17-9-10-18-32(30)41-34/h1-23H
InChIKeyXKXNVEZOOMEALH-UHFFFAOYSA-N
XLogP10.06
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.68
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzofuran-3-yl-4-naphtho[1,2-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazine
CID 174310513
2-phenyl-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)-1,3,5-triazine
CID 170268392
2-(4-naphthalen-2-ylphenyl)-4-naphtho[2,1-b][1]benzothiol-6-yl-6-phenyl-1,3,5-triazine
CID 166042750
2-phenyl-4,6-bis(4-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine
CID 176775505
2-(4-naphtho[1,2-b][1]benzothiol-6-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 163886647
6-phenanthren-9-yl-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-c]quinoline
CID 152994471
2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-(3-phenyldibenzothiophen-1-yl)-1,3,5-triazine
CID 174328334
2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)naphthalen-2-yl]-1,3,5-triazine
CID 170269091
2-naphtho[2,1-b][1]benzofuran-9-yl-4,6-bis(naphtho[1,2-b][1]benzothiol-6-yl)-1,3,5-triazine
CID 176775634
2-(4-phenylcyclohexa-1,3-dien-1-yl)-4-(4-phenylphenyl)-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)-1,3,5-triazine
CID 166845557
2,4-diphenyl-6-[3-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1,4,6,8,10,12,14,16,18,20-decaen-11-yl)naphthalen-1-yl]-1,3,5-triazine
CID 166845217
2-chloro-4-(7-phenylnaphtho[1,2-b][1]benzothiol-6-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 154603772

Frequently Asked Questions

What is the IUPAC name of 2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 174310512) is 2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cc5ccccc5c5sc6ccccc6c45)n3)cc2)cc1.
What is the InChIKey of 2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is XKXNVEZOOMEALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N3S/c1-3-11-24(12-4-1)25-19-21-27(22-20-25)36-38-35(26-13-5-2-6-14-26)39-37(40-36)31-23-28-15-7-8-16-29(28)34-33(31)30-17-9-10-18-32(30)41-34/h1-23H.
What are the key properties of 2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 541.68 g/mol, XLogP of 10.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphtho[1,2-b][1]benzothiol-6-yl-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 174310512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).