3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)-5,5-dimethylbenzo[b][1]benzosilole-3,7-diamine

C128H88F6N4O2Si — CID 172547062

About 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)-5,5-dimethylbenzo[b][1]benzosilole-3,7-diamine

3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)-5,5-dimethylbenzo[b][1]benzosilole-3,7-diamine (PubChem CID 172547062) has the molecular formula C128H88F6N4O2Si and a molecular weight of 1856.21 g/mol. Its IUPAC name is 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)-5,5-dimethylbenzo[b][1]benzosilole-3,7-diamine.

Molecular Properties

• Compound Name: 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)-5,5-dimethylbenzo[b][1]benzosilole-3,7-diamine
• PubChem CID: 172547062
• Molecular Formula: C128H88F6N4O2Si
• Molecular Weight: 1856.21 g/mol
• Exact Mass: 1854.66
• IUPAC Name: 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)-5,5-dimethylbenzo[b][1]benzosilole-3,7-diamine
• SMILES: C=Cc1ccc(Oc2ccc(C3(c4ccc(F)cc4)c4ccccc4-c4ccc(N(c5ccc(F)cc5)c5ccc(-c6ccc(N(c7ccc(F)cc7)c7ccc8c(c7)[Si](C)(C)c7cc(N(c9ccc(F)cc9)c9ccc(-c%10ccc(N(c%11ccc(F)cc%11)c%11ccc%12c(c%11)C(c%11ccc(F)cc%11)(c%11ccc(Oc%13ccc(C=C)cc%13)cc%11)c%11ccccc%11-%12)cc%10)cc9)ccc7-8)cc6)cc5)cc43)cc2)cc1
• InChI: InChI=1S/C128H88F6N4O2Si/c1-5-83-15-67-111(68-16-83)139-113-71-31-91(32-72-113)127(89-27-35-93(129)36-28-89)121-13-9-7-11-115(121)117-75-63-107(79-123(117)127)135(103-55-39-95(131)40-56-103)99-47-19-85(20-48-99)87-23-51-101(52-24-87)137(105-59-43-97(133)44-60-105)109-65-77-119-120-78-66-110(82-126(120)141(3,4)125(119)81-109)138(106-61-45-98(134)46-62-106)102-53-25-88(26-54-102)86-21-49-100(50-22-86)136(104-57-41-96(132)42-58-104)108-64-76-118-116-12-8-10-14-122(116)128(124(118)80-108,90-29-37-94(130)38-30-90)92-33-73-114(74-34-92)140-112-69-17-84(6-2)18-70-112/h5-82H,1-2H2,3-4H3
• InChIKey: YWGUJFHDZUGPAL-UHFFFAOYSA-N
• XLogP: 34.13
• TPSA: 31.42 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1856.21
LogP ≤ 5	34.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)-5,5-dimethylbenzo[b][1]benzosilole-3,7-diamine?

The IUPAC name of 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)-5,5-dimethylbenzo[b][1]benzosilole-3,7-diamine (CID 172547062) is 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)-5,5-dimethylbenzo[b][1]benzosilole-3,7-diamine.

What is the SMILES notation for 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)-5,5-dimethylbenzo[b][1]benzosilole-3,7-diamine?

The canonical SMILES for 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)-5,5-dimethylbenzo[b][1]benzosilole-3,7-diamine is C=Cc1ccc(Oc2ccc(C3(c4ccc(F)cc4)c4ccccc4-c4ccc(N(c5ccc(F)cc5)c5ccc(-c6ccc(N(c7ccc(F)cc7)c7ccc8c(c7)[Si](C)(C)c7cc(N(c9ccc(F)cc9)c9ccc(-c%10ccc(N(c%11ccc(F)cc%11)c%11ccc%12c(c%11)C(c%11ccc(F)cc%11)(c%11ccc(Oc%13ccc(C=C)cc%13)cc%11)c%11ccccc%11-%12)cc%10)cc9)ccc7-8)cc6)cc5)cc43)cc2)cc1.

What is the InChIKey of 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)-5,5-dimethylbenzo[b][1]benzosilole-3,7-diamine?

The InChIKey is YWGUJFHDZUGPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H88F6N4O2Si/c1-5-83-15-67-111(68-16-83)139-113-71-31-91(32-72-113)127(89-27-35-93(129)36-28-89)121-13-9-7-11-115(121)117-75-63-107(79-123(117)127)135(103-55-39-95(131)40-56-103)99-47-19-85(20-48-99)87-23-51-101(52-24-87)137(105-59-43-97(133)44-60-105)109-65-77-119-120-78-66-110(82-126(120)141(3,4)125(119)81-109)138(106-61-45-98(134)46-62-106)102-53-25-88(26-54-102)86-21-49-100(50-22-86)136(104-57-41-96(132)42-58-104)108-64-76-118-116-12-8-10-14-122(116)128(124(118)80-108,90-29-37-94(130)38-30-90)92-33-73-114(74-34-92)140-112-69-17-84(6-2)18-70-112/h5-82H,1-2H2,3-4H3.

What are the key properties of 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)-5,5-dimethylbenzo[b][1]benzosilole-3,7-diamine?

3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)-5,5-dimethylbenzo[b][1]benzosilole-3,7-diamine has a molecular weight of 1856.21 g/mol, XLogP of 34.13, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N,7-N-bis[4-[4-(N-[9-[4-(4-ethenylphenoxy)phenyl]-9-(4-fluorophenyl)fluoren-2-yl]-4-fluoroanilino)phenyl]phenyl]-3-N,7-N-bis(4-fluorophenyl)-5,5-dimethylbenzo[b][1]benzosilole-3,7-diamine is sourced from PubChem (CID 172547062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).