5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole

C49H28N4OS — CID 167562279

IUPAC5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c5ccc(-n6c7ccccc7c7c8sc9ccccc9c8ccc76)cc5oc4c4ccccc34)n2)cc1
InChIInChI=1S/C49H28N4OS/c1-3-13-29(14-4-1)47-50-48(30-15-5-2-6-16-30)52-49(51-47)39-28-38-33-24-23-31(27-42(33)54-45(38)35-19-8-7-17-32(35)39)53-40-21-11-9-20-37(40)44-41(53)26-25-36-34-18-10-12-22-43(34)55-46(36)44/h1-28H
InChIKeyDQIUVNPNHNUKDP-UHFFFAOYSA-N
MW720.86 g/mol
LogP13.39
Rot. Bonds4

About 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole

5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole (PubChem CID 167562279) has the molecular formula C49H28N4OS and a molecular weight of 720.86 g/mol. Its IUPAC name is 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole
PubChem CID167562279
Molecular FormulaC49H28N4OS
Molecular Weight720.86 g/mol
Exact Mass720.20
IUPAC Name5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c5ccc(-n6c7ccccc7c7c8sc9ccccc9c8ccc76)cc5oc4c4ccccc34)n2)cc1
InChIInChI=1S/C49H28N4OS/c1-3-13-29(14-4-1)47-50-48(30-15-5-2-6-16-30)52-49(51-47)39-28-38-33-24-23-31(27-42(33)54-45(38)35-19-8-7-17-32(35)39)53-40-21-11-9-20-37(40)44-41(53)26-25-36-34-18-10-12-22-43(34)55-46(36)44/h1-28H
InChIKeyDQIUVNPNHNUKDP-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

7-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole
CID 167554675
9-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]carbazole
CID 167549147
5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzofuro[3,2-c]carbazole;7-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[2,3-b]carbazole;5-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole
CID 167610683
5-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-[1]benzothiolo[3,2-c]carbazole
CID 130231214
5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-c]carbazole
CID 147409157
5-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaen-8-yl]-[1]benzothiolo[3,2-c]carbazole
CID 146259022
5-[4-(2-carbazol-9-yl-3-phenylphenyl)phenyl]-[1]benzofuro[3,2-c]carbazole;5-[4-(2-carbazol-9-yl-3-phenylphenyl)phenyl]-[1]benzothiolo[3,2-c]carbazole;9-[4-(2-carbazol-9-yl-3-phenylphenyl)phenyl]-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;9-[2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylphenyl]carbazole
CID 160601837
9-[8-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]carbazole
CID 166953128
12-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole;12-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzofuro[2,3-a]carbazole;5-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzofuro[3,2-c]carbazole;5-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]-[1]benzothiolo[3,2-c]carbazole
CID 159569396
2,7-diphenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;3,6-diphenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzofuro[2,3-a]carbazole;5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzofuro[3,2-c]carbazole;12-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[2,3-a]carbazole;5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-[1]benzothiolo[3,2-c]carbazole;2-phenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;3-phenyl-9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;9-[7-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole;9-[7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]carbazole
CID 157086149
5-[9-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole;5-[9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)triphenylen-2-yl]carbazol-3-yl]-[1]benzothiolo[3,2-c]carbazole
CID 158212770
5-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-[1]benzothiolo[3,2-c]carbazole
CID 130265429

Frequently Asked Questions

What is the IUPAC name of 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole (CID 167562279) is 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc4c5ccc(-n6c7ccccc7c7c8sc9ccccc9c8ccc76)cc5oc4c4ccccc34)n2)cc1.
What is the InChIKey of 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is DQIUVNPNHNUKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N4OS/c1-3-13-29(14-4-1)47-50-48(30-15-5-2-6-16-30)52-49(51-47)39-28-38-33-24-23-31(27-42(33)54-45(38)35-19-8-7-17-32(35)39)53-40-21-11-9-20-37(40)44-41(53)26-25-36-34-18-10-12-22-43(34)55-46(36)44/h1-28H.
What are the key properties of 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole?
5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]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 5-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-9-yl]-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 167562279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).