C155H112N16O2S2 — CID 146631307
(2Z,4E)-3-[(N-[4-[4-(N-[5-[4-[2-[2-[N-cyclohexa-1,3-dien-1-yl-4-[4-(N-(6-phenyl-1,3-benzothiazol-2-yl)anilino)phenyl]anilino]-1,3-benzothiazol-6-yl]phenyl]phenyl]-1,3-benzoxazol-2-yl]anilino)phenyl]phenyl]anilino)methylamino]-5-[3-[3-[5-(N-[4-[4-[4-(N-(2-phenylbenzotriazol-5-yl)anilino)phenyl]phenyl]phenyl]anilino)benzotriazol-2-yl]phenyl]phenyl]hepta-2,4,6-trien-2-ol (PubChem CID 146631307) has the molecular formula C155H112N16O2S2 and a molecular weight of 2294.84 g/mol. Its IUPAC name is (2Z,4E)-3-[(N-[4-[4-(N-[5-[4-[2-[2-[N-cyclohexa-1,3-dien-1-yl-4-[4-(N-(6-phenyl-1,3-benzothiazol-2-yl)anilino)phenyl]anilino]-1,3-benzothiazol-6-yl]phenyl]phenyl]-1,3-benzoxazol-2-yl]anilino)phenyl]phenyl]anilino)methylamino]-5-[3-[3-[5-(N-[4-[4-[4-(N-(2-phenylbenzotriazol-5-yl)anilino)phenyl]phenyl]phenyl]anilino)benzotriazol-2-yl]phenyl]phenyl]hepta-2,4,6-trien-2-ol.
| Compound Name | (2Z,4E)-3-[(N-[4-[4-(N-[5-[4-[2-[2-[N-cyclohexa-1,3-dien-1-yl-4-[4-(N-(6-phenyl-1,3-benzothiazol-2-yl)anilino)phenyl]anilino]-1,3-benzothiazol-6-yl]phenyl]phenyl]-1,3-benzoxazol-2-yl]anilino)phenyl]phenyl]anilino)methylamino]-5-[3-[3-[5-(N-[4-[4-[4-(N-(2-phenylbenzotriazol-5-yl)anilino)phenyl]phenyl]phenyl]anilino)benzotriazol-2-yl]phenyl]phenyl]hepta-2,4,6-trien-2-ol |
|---|---|
| PubChem CID | 146631307 |
| Molecular Formula | C155H112N16O2S2 |
| Molecular Weight | 2294.84 g/mol |
| Exact Mass | 2292.86 |
| IUPAC Name | (2Z,4E)-3-[(N-[4-[4-(N-[5-[4-[2-[2-[N-cyclohexa-1,3-dien-1-yl-4-[4-(N-(6-phenyl-1,3-benzothiazol-2-yl)anilino)phenyl]anilino]-1,3-benzothiazol-6-yl]phenyl]phenyl]-1,3-benzoxazol-2-yl]anilino)phenyl]phenyl]anilino)methylamino]-5-[3-[3-[5-(N-[4-[4-[4-(N-(2-phenylbenzotriazol-5-yl)anilino)phenyl]phenyl]phenyl]anilino)benzotriazol-2-yl]phenyl]phenyl]hepta-2,4,6-trien-2-ol |
| SMILES | C=C/C(=C\C(NCN(c1ccccc1)c1ccc(-c2ccc(N(c3ccccc3)c3nc4cc(-c5ccc(-c6ccccc6-c6ccc7nc(N(C8=CC=CCC8)c8ccc(-c9ccc(N(c%10ccccc%10)c%10nc%11ccc(-c%12ccccc%12)cc%11s%10)cc9)cc8)sc7c6)cc5)ccc4o3)cc2)cc1)=C(/C)O)c1cccc(-c2cccc(-n3nc4ccc(N(c5ccccc5)c5ccc(-c6ccc(-c7ccc(N(c8ccccc8)c8ccc9nn(-c%10ccccc%10)nc9c8)cc7)cc6)cc5)cc4n3)c2)c1 |
| InChI | InChI=1S/C155H112N16O2S2/c1-3-106(118-34-30-35-119(96-118)120-36-31-51-139(97-120)171-161-143-94-90-138(103-148(143)163-171)166(127-41-18-7-19-42-127)132-81-66-112(67-82-132)109-56-54-108(55-57-109)111-64-79-131(80-65-111)165(126-39-16-6-17-40-126)137-89-93-142-147(102-137)162-170(160-142)136-49-26-11-27-50-136)98-146(105(2)172)156-104-164(124-37-14-5-15-38-124)125-77-62-110(63-78-125)113-68-83-133(84-69-113)167(128-43-20-8-21-44-128)153-157-149-99-121(76-95-150(149)173-153)116-58-60-117(61-59-116)140-52-28-29-53-141(140)123-75-92-145-152(101-123)175-155(159-145)169(130-47-24-10-25-48-130)135-87-72-115(73-88-135)114-70-85-134(86-71-114)168(129-45-22-9-23-46-129)154-158-144-91-74-122(100-151(144)174-154)107-32-12-4-13-33-107/h3-24,26-47,49-103,156,172H,1,25,48,104H2,2H3/b106-98+,146-105- |
| InChIKey | OWIOBBXHHMEZRE-PQJFSSOTSA-N |
| XLogP | 41.51 |
| TPSA | 164.93 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 175 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2294.84 |
| LogP ≤ 5 | 41.51 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
|---|