2-[7-[4-[4-dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline
C136H79N13OS3 — CID 154939357
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[7-[4-[4-dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc(-c6nc(-c7ccccc7)cc(-c7cccc8sc9cccc(-c%10cccc(-c%11nc%12ccccc%12n%11-c%11ccccc%11)c%10)c9c78)n6)c5)cc4)nc(-c4cc(-c5ccc(-c6nc(-c7cccc8c7oc7ccccc78)nc(-c7cccc8sc9cccc(-c%10cc%11ccccc%11cn%10)c9c78)n6)cc5)cc5sc6cccc(-c7nc(-c8ccccc8)c8ccccc8n7)c6c45)n3)c2)cc1
InChIInChI=1S/C136H79N13OS3/c1-5-30-80(31-6-1)87-38-21-42-92(72-87)131-143-128(85-68-64-81(65-69-85)88-39-22-41-91(73-88)130-139-109(83-32-7-2-8-33-83)78-111(140-130)101-51-27-61-116-122(101)120-97(48-25-59-114(120)151-116)90-40-23-43-93(74-90)136-141-108-56-18-19-57-112(108)149(136)96-44-11-4-12-45-96)146-135(147-131)106-75-95(77-119-125(106)124-103(52-28-63-118(124)153-119)132-138-107-55-17-15-47-102(107)126(142-132)84-34-9-3-10-35-84)82-66-70-86(71-67-82)129-144-133(148-134(145-129)105-54-24-49-99-98-46-16-20-58-113(98)150-127(99)105)104-53-29-62-117-123(104)121-100(50-26-60-115(121)152-117)110-76-89-36-13-14-37-94(89)79-137-110/h1-79H
InChIKeyUROQXMKOLNOIGO-UHFFFAOYSA-N
MW2007.42 g/mol
LogP36.02
Rot. Bonds18
About 2-[7-[4-[4-dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline
2-[7-[4-[4-dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline (PubChem CID 154939357) has the molecular formula C136H79N13OS3 and a molecular weight of 2007.42 g/mol. Its IUPAC name is 2-[7-[4-[4-dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline.
Molecular Properties
| Compound Name | 2-[7-[4-[4-dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline |
|---|---|
| PubChem CID | 154939357 |
| Molecular Formula | C136H79N13OS3 |
| Molecular Weight | 2007.42 g/mol |
| Exact Mass | 2005.57 |
| IUPAC Name | 2-[7-[4-[4-dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline |
| SMILES | c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc(-c6nc(-c7ccccc7)cc(-c7cccc8sc9cccc(-c%10cccc(-c%11nc%12ccccc%12n%11-c%11ccccc%11)c%10)c9c78)n6)c5)cc4)nc(-c4cc(-c5ccc(-c6nc(-c7cccc8c7oc7ccccc78)nc(-c7cccc8sc9cccc(-c%10cc%11ccccc%11cn%10)c9c78)n6)cc5)cc5sc6cccc(-c7nc(-c8ccccc8)c8ccccc8n7)c6c45)n3)c2)cc1 |
| InChI | InChI=1S/C136H79N13OS3/c1-5-30-80(31-6-1)87-38-21-42-92(72-87)131-143-128(85-68-64-81(65-69-85)88-39-22-41-91(73-88)130-139-109(83-32-7-2-8-33-83)78-111(140-130)101-51-27-61-116-122(101)120-97(48-25-59-114(120)151-116)90-40-23-43-93(74-90)136-141-108-56-18-19-57-112(108)149(136)96-44-11-4-12-45-96)146-135(147-131)106-75-95(77-119-125(106)124-103(52-28-63-118(124)153-119)132-138-107-55-17-15-47-102(107)126(142-132)84-34-9-3-10-35-84)82-66-70-86(71-67-82)129-144-133(148-134(145-129)105-54-24-49-99-98-46-16-20-58-113(98)150-127(99)105)104-53-29-62-117-123(104)121-100(50-26-60-115(121)152-117)110-76-89-36-13-14-37-94(89)79-137-110/h1-79H |
| InChIKey | UROQXMKOLNOIGO-UHFFFAOYSA-N |
| XLogP | 36.02 |
| TPSA | 172.75 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 18 |
| Heavy Atoms | 153 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2007.42 |
| LogP ≤ 5 | 36.02 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 17 |
Frequently Asked Questions
What is the IUPAC name of 2-[7-[4-[4-dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline?
The IUPAC name of 2-[7-[4-[4-dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline (CID 154939357) is 2-[7-[4-[4-dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline.
What is the SMILES notation for 2-[7-[4-[4-dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline?
The canonical SMILES for 2-[7-[4-[4-dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc(-c6nc(-c7ccccc7)cc(-c7cccc8sc9cccc(-c%10cccc(-c%11nc%12ccccc%12n%11-c%11ccccc%11)c%10)c9c78)n6)c5)cc4)nc(-c4cc(-c5ccc(-c6nc(-c7cccc8c7oc7ccccc78)nc(-c7cccc8sc9cccc(-c%10cc%11ccccc%11cn%10)c9c78)n6)cc5)cc5sc6cccc(-c7nc(-c8ccccc8)c8ccccc8n7)c6c45)n3)c2)cc1.
What is the InChIKey of 2-[7-[4-[4-dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline?
The InChIKey is UROQXMKOLNOIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H79N13OS3/c1-5-30-80(31-6-1)87-38-21-42-92(72-87)131-143-128(85-68-64-81(65-69-85)88-39-22-41-91(73-88)130-139-109(83-32-7-2-8-33-83)78-111(140-130)101-51-27-61-116-122(101)120-97(48-25-59-114(120)151-116)90-40-23-43-93(74-90)136-141-108-56-18-19-57-112(108)149(136)96-44-11-4-12-45-96)146-135(147-131)106-75-95(77-119-125(106)124-103(52-28-63-118(124)153-119)132-138-107-55-17-15-47-102(107)126(142-132)84-34-9-3-10-35-84)82-66-70-86(71-67-82)129-144-133(148-134(145-129)105-54-24-49-99-98-46-16-20-58-113(98)150-127(99)105)104-53-29-62-117-123(104)121-100(50-26-60-115(121)152-117)110-76-89-36-13-14-37-94(89)79-137-110/h1-79H.
What are the key properties of 2-[7-[4-[4-dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline?
2-[7-[4-[4-dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline has a molecular weight of 2007.42 g/mol, XLogP of 36.02, 18 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[4-[4-dibenzofuran-4-yl-6-(9-isoquinolin-3-yldibenzothiophen-1-yl)-1,3,5-triazin-2-yl]phenyl]-9-[4-(3-phenylphenyl)-6-[4-[3-[4-phenyl-6-[9-[3-(1-phenylbenzimidazol-2-yl)phenyl]dibenzothiophen-1-yl]pyrimidin-2-yl]phenyl]phenyl]-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-4-phenylquinazoline is sourced from PubChem (CID 154939357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 154939357 — identifiers, structure, computed properties (public domain)
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