12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-[1]benzothiolo[3,2-a]carbazole

C49H28N4OS — CID 156553486

IUPAC12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c4oc5c6ccccc6ccc5c4c3)n2)cc1
InChIInChI=1S/C49H28N4OS/c1-3-14-30(15-4-1)47-50-48(31-16-5-2-6-17-31)52-49(51-47)32-27-38-36-24-23-29-13-7-8-18-33(29)45(36)54-46(38)40(28-32)53-39-21-11-9-19-34(39)35-25-26-42-43(44(35)53)37-20-10-12-22-41(37)55-42/h1-28H
InChIKeyVOHGWPYTRDEUAU-UHFFFAOYSA-N
MW720.86 g/mol
LogP13.39
Rot. Bonds4

About 12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-[1]benzothiolo[3,2-a]carbazole

12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 156553486) has the molecular formula C49H28N4OS and a molecular weight of 720.86 g/mol. Its IUPAC name is 12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID156553486
Molecular FormulaC49H28N4OS
Molecular Weight720.86 g/mol
Exact Mass720.20
IUPAC Name12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c4oc5c6ccccc6ccc5c4c3)n2)cc1
InChIInChI=1S/C49H28N4OS/c1-3-14-30(15-4-1)47-50-48(31-16-5-2-6-17-31)52-49(51-47)32-27-38-36-24-23-29-13-7-8-18-33(29)45(36)54-46(38)40(28-32)53-39-21-11-9-19-34(39)35-25-26-42-43(44(35)53)37-20-10-12-22-41(37)55-42/h1-28H
InChIKeyVOHGWPYTRDEUAU-UHFFFAOYSA-N
XLogP13.39
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.86
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

12-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-[1]benzothiolo[3,2-a]carbazole
CID 164707932
12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 147976679
5-[2-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]benzo[b]carbazole
CID 155043263
12-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 154946600
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183
5-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-7-yl]benzo[b]carbazole
CID 166699317
12-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-a]carbazole
CID 155158544
12-[2-[4-dibenzothiophen-1-yl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 166700437
11-[5-[4-(3-dibenzothiophen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-2-phenylphenyl]benzo[a]carbazole
CID 172500474
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 160586357
24-[4-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]-15-oxa-6-thia-24-azaheptacyclo[14.11.0.02,14.05,13.07,12.017,25.018,23]heptacosa-1(16),2(14),3,5(13),7,9,11,17(25),18,20,22,26-dodecaene
CID 146280954
4-([1]benzothiolo[3,2-a]carbazol-12-yl)-3-[4-[2-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-cyanophenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 138712823

Frequently Asked Questions

What is the IUPAC name of 12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-[1]benzothiolo[3,2-a]carbazole (CID 156553486) is 12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-[1]benzothiolo[3,2-a]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c4oc5c6ccccc6ccc5c4c3)n2)cc1.
What is the InChIKey of 12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is VOHGWPYTRDEUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4OS/c1-3-14-30(15-4-1)47-50-48(31-16-5-2-6-17-31)52-49(51-47)32-27-38-36-24-23-29-13-7-8-18-33(29)45(36)54-46(38)40(28-32)53-39-21-11-9-19-34(39)35-25-26-42-43(44(35)53)37-20-10-12-22-41(37)55-42/h1-28H.
What are the key properties of 12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-[1]benzothiolo[3,2-a]carbazole?
12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 720.86 g/mol, XLogP of 13.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 156553486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).