2-[3-[4-[6-[4-[6-(1,3-benzothiazol-2-yl)-7-phenyldibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole

C98H55N9O2S3 — CID 146513406

IUPAC2-[3-[4-[6-[4-[6-(1,3-benzothiazol-2-yl)-7-phenyldibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c(-c5nc6ccccc6s5)c(-c5ccc(-c6ccc7c(c6)sc6c(-c8nc(-c9ccccc9)nc(-c9cccc%10c9oc9c(-c%11nc%12ccccc%12s%11)c(-c%11ccccc%11)ccc9%10)n8)cccc67)cc5)ccc34)n2)cc1
InChIInChI=1S/C98H55N9O2S3/c1-5-22-56(23-6-1)62-47-53-80-76(54-62)66-30-13-16-39-79(66)107(80)98-105-92(61-28-11-4-12-29-61)103-94(106-98)74-35-20-32-69-71-52-50-65(85(89(71)109-87(69)74)97-100-78-38-15-18-41-82(78)112-97)59-44-42-57(43-45-59)63-46-48-67-72-33-21-36-75(90(72)110-83(67)55-63)95-102-91(60-26-9-3-10-27-60)101-93(104-95)73-34-19-31-68-70-51-49-64(58-24-7-2-8-25-58)84(88(70)108-86(68)73)96-99-77-37-14-17-40-81(77)111-96/h1-55H
InChIKeySYTHQRCPRYBKDJ-UHFFFAOYSA-N
MW1486.78 g/mol
LogP26.88
Rot. Bonds12

About 2-[3-[4-[6-[4-[6-(1,3-benzothiazol-2-yl)-7-phenyldibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole

2-[3-[4-[6-[4-[6-(1,3-benzothiazol-2-yl)-7-phenyldibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole (PubChem CID 146513406) has the molecular formula C98H55N9O2S3 and a molecular weight of 1486.78 g/mol. Its IUPAC name is 2-[3-[4-[6-[4-[6-(1,3-benzothiazol-2-yl)-7-phenyldibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-[4-[6-[4-[6-(1,3-benzothiazol-2-yl)-7-phenyldibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
PubChem CID146513406
Molecular FormulaC98H55N9O2S3
Molecular Weight1486.78 g/mol
Exact Mass1485.36
IUPAC Name2-[3-[4-[6-[4-[6-(1,3-benzothiazol-2-yl)-7-phenyldibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
SMILESc1ccc(-c2ccc3c(c2)c2ccccc2n3-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c(-c5nc6ccccc6s5)c(-c5ccc(-c6ccc7c(c6)sc6c(-c8nc(-c9ccccc9)nc(-c9cccc%10c9oc9c(-c%11nc%12ccccc%12s%11)c(-c%11ccccc%11)ccc9%10)n8)cccc67)cc5)ccc34)n2)cc1
InChIInChI=1S/C98H55N9O2S3/c1-5-22-56(23-6-1)62-47-53-80-76(54-62)66-30-13-16-39-79(66)107(80)98-105-92(61-28-11-4-12-29-61)103-94(106-98)74-35-20-32-69-71-52-50-65(85(89(71)109-87(69)74)97-100-78-38-15-18-41-82(78)112-97)59-44-42-57(43-45-59)63-46-48-67-72-33-21-36-75(90(72)110-83(67)55-63)95-102-91(60-26-9-3-10-27-60)101-93(104-95)73-34-19-31-68-70-51-49-64(58-24-7-2-8-25-58)84(88(70)108-86(68)73)96-99-77-37-14-17-40-81(77)111-96/h1-55H
InChIKeySYTHQRCPRYBKDJ-UHFFFAOYSA-N
XLogP26.88
TPSA134.33 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001486.78
LogP ≤ 526.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2-[3-[4-[6-[4-[6-(1,3-benzothiazol-2-yl)-7-phenyldibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6-[4-[6-(1,3-benzothiazol-2-yl)-7-phenyldibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-[4-[6-[4-[6-(1,3-benzothiazol-2-yl)-7-phenyldibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole (CID 146513406) is 2-[3-[4-[6-[4-[6-(1,3-benzothiazol-2-yl)-7-phenyldibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-[4-[6-[4-[6-(1,3-benzothiazol-2-yl)-7-phenyldibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-[4-[6-[4-[6-(1,3-benzothiazol-2-yl)-7-phenyldibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole is c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2nc(-c3ccccc3)nc(-c3cccc4c3oc3c(-c5nc6ccccc6s5)c(-c5ccc(-c6ccc7c(c6)sc6c(-c8nc(-c9ccccc9)nc(-c9cccc%10c9oc9c(-c%11nc%12ccccc%12s%11)c(-c%11ccccc%11)ccc9%10)n8)cccc67)cc5)ccc34)n2)cc1.
What is the InChIKey of 2-[3-[4-[6-[4-[6-(1,3-benzothiazol-2-yl)-7-phenyldibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole?
The InChIKey is SYTHQRCPRYBKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H55N9O2S3/c1-5-22-56(23-6-1)62-47-53-80-76(54-62)66-30-13-16-39-79(66)107(80)98-105-92(61-28-11-4-12-29-61)103-94(106-98)74-35-20-32-69-71-52-50-65(85(89(71)109-87(69)74)97-100-78-38-15-18-41-82(78)112-97)59-44-42-57(43-45-59)63-46-48-67-72-33-21-36-75(90(72)110-83(67)55-63)95-102-91(60-26-9-3-10-27-60)101-93(104-95)73-34-19-31-68-70-51-49-64(58-24-7-2-8-25-58)84(88(70)108-86(68)73)96-99-77-37-14-17-40-81(77)111-96/h1-55H.
What are the key properties of 2-[3-[4-[6-[4-[6-(1,3-benzothiazol-2-yl)-7-phenyldibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole?
2-[3-[4-[6-[4-[6-(1,3-benzothiazol-2-yl)-7-phenyldibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole has a molecular weight of 1486.78 g/mol, XLogP of 26.88, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[6-[4-[6-(1,3-benzothiazol-2-yl)-7-phenyldibenzofuran-4-yl]-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]phenyl]-6-[4-phenyl-6-(3-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole is sourced from PubChem (CID 146513406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).