C207H180BrN7O6 — CID 158138131
3-[2-(3-anilinophenyl)cyclopenten-1-yl]-N-phenylaniline;N-[4-[4-[4-(4-bromophenyl)phenyl]phenyl]phenyl]-4-[4-(4-ethenylphenoxy)butoxymethyl]-N-phenylaniline;2-[4-[4-[4-[4-(N-[4-[4-[(4-ethenylphenyl)methoxy]butoxymethyl]phenyl]anilino)phenyl]phenyl]phenyl]phenyl]-5-[2-[3-(N-[4-[4-[4-[4-(N-[4-[4-[(4-ethenylphenyl)methoxy]butoxymethyl]phenyl]anilino)phenyl]phenyl]phenyl]phenyl]anilino)phenyl]cyclopenten-1-yl]-N-phenylaniline (PubChem CID 158138131) has the molecular formula C207H180BrN7O6 and a molecular weight of 2941.66 g/mol. Its IUPAC name is 3-[2-(3-anilinophenyl)cyclopenten-1-yl]-N-phenylaniline;N-[4-[4-[4-(4-bromophenyl)phenyl]phenyl]phenyl]-4-[4-(4-ethenylphenoxy)butoxymethyl]-N-phenylaniline;2-[4-[4-[4-[4-(N-[4-[4-[(4-ethenylphenyl)methoxy]butoxymethyl]phenyl]anilino)phenyl]phenyl]phenyl]phenyl]-5-[2-[3-(N-[4-[4-[4-[4-(N-[4-[4-[(4-ethenylphenyl)methoxy]butoxymethyl]phenyl]anilino)phenyl]phenyl]phenyl]phenyl]anilino)phenyl]cyclopenten-1-yl]-N-phenylaniline.
| Compound Name | 3-[2-(3-anilinophenyl)cyclopenten-1-yl]-N-phenylaniline;N-[4-[4-[4-(4-bromophenyl)phenyl]phenyl]phenyl]-4-[4-(4-ethenylphenoxy)butoxymethyl]-N-phenylaniline;2-[4-[4-[4-[4-(N-[4-[4-[(4-ethenylphenyl)methoxy]butoxymethyl]phenyl]anilino)phenyl]phenyl]phenyl]phenyl]-5-[2-[3-(N-[4-[4-[4-[4-(N-[4-[4-[(4-ethenylphenyl)methoxy]butoxymethyl]phenyl]anilino)phenyl]phenyl]phenyl]phenyl]anilino)phenyl]cyclopenten-1-yl]-N-phenylaniline |
|---|---|
| PubChem CID | 158138131 |
| Molecular Formula | C207H180BrN7O6 |
| Molecular Weight | 2941.66 g/mol |
| Exact Mass | 2938.32 |
| IUPAC Name | 3-[2-(3-anilinophenyl)cyclopenten-1-yl]-N-phenylaniline;N-[4-[4-[4-(4-bromophenyl)phenyl]phenyl]phenyl]-4-[4-(4-ethenylphenoxy)butoxymethyl]-N-phenylaniline;2-[4-[4-[4-[4-(N-[4-[4-[(4-ethenylphenyl)methoxy]butoxymethyl]phenyl]anilino)phenyl]phenyl]phenyl]phenyl]-5-[2-[3-(N-[4-[4-[4-[4-(N-[4-[4-[(4-ethenylphenyl)methoxy]butoxymethyl]phenyl]anilino)phenyl]phenyl]phenyl]phenyl]anilino)phenyl]cyclopenten-1-yl]-N-phenylaniline |
| SMILES | C=Cc1ccc(COCCCCOCc2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccc(C8=C(c9cccc(N(c%10ccccc%10)c%10ccc(-c%11ccc(-c%12ccc(-c%13ccc(N(c%14ccccc%14)c%14ccc(COCCCCOCc%15ccc(C=C)cc%15)cc%14)cc%13)cc%12)cc%11)cc%10)c9)CCC8)cc7Nc7ccccc7)cc6)cc5)cc4)cc3)cc2)cc1.C=Cc1ccc(OCCCCOCc2ccc(N(c3ccccc3)c3ccc(-c4ccc(-c5ccc(-c6ccc(Br)cc6)cc5)cc4)cc3)cc2)cc1.c1ccc(Nc2cccc(C3=C(c4cccc(Nc5ccccc5)c4)CCC3)c2)cc1 |
| InChI | InChI=1S/C129H112N4O4.C49H42BrNO2.C29H26N2/c1-3-95-35-39-97(40-36-95)91-134-85-17-19-87-136-93-99-43-74-120(75-44-99)131(117-26-11-6-12-27-117)122-78-67-110(68-79-122)106-57-51-102(52-58-106)101-47-49-105(50-48-101)109-63-65-113(66-64-109)128-84-73-115(90-129(128)130-116-24-9-5-10-25-116)127-34-22-33-126(127)114-23-21-32-125(89-114)133(119-30-15-8-16-31-119)124-82-71-112(72-83-124)108-61-55-104(56-62-108)103-53-59-107(60-54-103)111-69-80-123(81-70-111)132(118-28-13-7-14-29-118)121-76-45-100(46-77-121)94-137-88-20-18-86-135-92-98-41-37-96(4-2)38-42-98;1-2-37-12-32-49(33-13-37)53-35-7-6-34-52-36-38-10-28-47(29-11-38)51(46-8-4-3-5-9-46)48-30-24-44(25-31-48)42-20-16-40(17-21-42)39-14-18-41(19-15-39)43-22-26-45(50)27-23-43;1-3-12-24(13-4-1)30-26-16-7-10-22(20-26)28-18-9-19-29(28)23-11-8-17-27(21-23)31-25-14-5-2-6-15-25/h3-16,21,23-32,35-84,89-90,130H,1-2,17-20,22,33-34,85-88,91-94H2;2-5,8-33H,1,6-7,34-36H2;1-8,10-17,20-21,30-31H,9,18-19H2 |
| InChIKey | FTPHSGHPTOPZPF-UHFFFAOYSA-N |
| XLogP | 57.12 |
| TPSA | 104.43 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 61 |
| Heavy Atoms | 221 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2941.66 |
| LogP ≤ 5 | 57.12 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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