[4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide

C140H101F6N10SSi2+ — CID 148678137

IUPAC[4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide
SMILESCSc1ccc2c3c(cccc13)C(NC1NC=C(c3ccc(N(c4ccc(C(C#N)=C(C#N)c5ccc(N(c6ccc(C7=[N+]=C(NC8[NH2+]c9ccc(-c%10ccc(C(F)(F)F)cc%10C(F)(F)F)c%10cccc8c9%10)C(c8ccc([SiH-](c9ccccc9)(c9ccccc9)c9ccccc9)cc8)=C7)cc6)c6ccc(-c7ccccc7)cc6)cc5)cc4)c4ccc(-c5ccccc5)cc4)cc3)C=C1c1ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc1)N2
InChIInChI=1S/C140H99F6N10SSi2/c1-157-132-85-84-130-134-121(132)45-27-47-123(134)136(151-130)153-135-124(97-60-77-116(78-61-97)158(110-32-14-4-15-33-110,111-34-16-5-17-35-111)112-36-18-6-19-37-112)86-102(91-149-135)96-52-69-106(70-53-96)155(104-65-48-94(49-66-104)92-28-10-2-11-29-92)107-71-54-99(55-72-107)126(89-147)127(90-148)100-56-73-108(74-57-100)156(105-67-50-95(51-68-105)93-30-12-3-13-31-93)109-75-58-101(59-76-109)131-88-125(98-62-79-117(80-63-98)159(113-38-20-7-21-39-113,114-40-22-8-23-41-114)115-42-24-9-25-43-115)138(152-131)154-137-122-46-26-44-120-118(82-83-129(150-137)133(120)122)119-81-64-103(139(141,142)143)87-128(119)140(144,145)146/h2-88,91,135-137,149-151,153,159H,1H3/q-1/p+2
InChIKeyWNSBBIMXOGRGNW-UHFFFAOYSA-P
MW2125.64 g/mol
LogP27.05
Rot. Bonds27

About [4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide

[4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide (PubChem CID 148678137) has the molecular formula C140H101F6N10SSi2+ and a molecular weight of 2125.64 g/mol. Its IUPAC name is [4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide.

Molecular Properties

Compound Name[4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide
PubChem CID148678137
Molecular FormulaC140H101F6N10SSi2+
Molecular Weight2125.64 g/mol
Exact Mass2123.74
IUPAC Name[4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide
SMILESCSc1ccc2c3c(cccc13)C(NC1NC=C(c3ccc(N(c4ccc(C(C#N)=C(C#N)c5ccc(N(c6ccc(C7=[N+]=C(NC8[NH2+]c9ccc(-c%10ccc(C(F)(F)F)cc%10C(F)(F)F)c%10cccc8c9%10)C(c8ccc([SiH-](c9ccccc9)(c9ccccc9)c9ccccc9)cc8)=C7)cc6)c6ccc(-c7ccccc7)cc6)cc5)cc4)c4ccc(-c5ccccc5)cc4)cc3)C=C1c1ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc1)N2
InChIInChI=1S/C140H99F6N10SSi2/c1-157-132-85-84-130-134-121(132)45-27-47-123(134)136(151-130)153-135-124(97-60-77-116(78-61-97)158(110-32-14-4-15-33-110,111-34-16-5-17-35-111)112-36-18-6-19-37-112)86-102(91-149-135)96-52-69-106(70-53-96)155(104-65-48-94(49-66-104)92-28-10-2-11-29-92)107-71-54-99(55-72-107)126(89-147)127(90-148)100-56-73-108(74-57-100)156(105-67-50-95(51-68-105)93-30-12-3-13-31-93)109-75-58-101(59-76-109)131-88-125(98-62-79-117(80-63-98)159(113-38-20-7-21-39-113,114-40-22-8-23-41-114)115-42-24-9-25-43-115)138(152-131)154-137-122-46-26-44-120-118(82-83-129(150-137)133(120)122)119-81-64-103(139(141,142)143)87-128(119)140(144,145)146/h2-88,91,135-137,149-151,153,159H,1H3/q-1/p+2
InChIKeyWNSBBIMXOGRGNW-UHFFFAOYSA-P
XLogP27.05
TPSA132.89 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms159
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002125.64
LogP ≤ 527.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze [4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide?
The IUPAC name of [4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide (CID 148678137) is [4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide.
What is the SMILES notation for [4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide?
The canonical SMILES for [4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide is CSc1ccc2c3c(cccc13)C(NC1NC=C(c3ccc(N(c4ccc(C(C#N)=C(C#N)c5ccc(N(c6ccc(C7=[N+]=C(NC8[NH2+]c9ccc(-c%10ccc(C(F)(F)F)cc%10C(F)(F)F)c%10cccc8c9%10)C(c8ccc([SiH-](c9ccccc9)(c9ccccc9)c9ccccc9)cc8)=C7)cc6)c6ccc(-c7ccccc7)cc6)cc5)cc4)c4ccc(-c5ccccc5)cc4)cc3)C=C1c1ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc1)N2.
What is the InChIKey of [4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide?
The InChIKey is WNSBBIMXOGRGNW-UHFFFAOYSA-P. The full InChI is InChI=1S/C140H99F6N10SSi2/c1-157-132-85-84-130-134-121(132)45-27-47-123(134)136(151-130)153-135-124(97-60-77-116(78-61-97)158(110-32-14-4-15-33-110,111-34-16-5-17-35-111)112-36-18-6-19-37-112)86-102(91-149-135)96-52-69-106(70-53-96)155(104-65-48-94(49-66-104)92-28-10-2-11-29-92)107-71-54-99(55-72-107)126(89-147)127(90-148)100-56-73-108(74-57-100)156(105-67-50-95(51-68-105)93-30-12-3-13-31-93)109-75-58-101(59-76-109)131-88-125(98-62-79-117(80-63-98)159(113-38-20-7-21-39-113,114-40-22-8-23-41-114)115-42-24-9-25-43-115)138(152-131)154-137-122-46-26-44-120-118(82-83-129(150-137)133(120)122)119-81-64-103(139(141,142)143)87-128(119)140(144,145)146/h2-88,91,135-137,149-151,153,159H,1H3/q-1/p+2.
What are the key properties of [4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide?
[4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide has a molecular weight of 2125.64 g/mol, XLogP of 27.05, 27 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[6-[2,4-bis(trifluoromethyl)phenyl]-1,2-dihydrobenzo[cd]indol-1-ium-2-yl]amino]-5-[4-(N-[4-[1,2-dicyano-2-[4-(N-[4-[2-[(6-methylsulfanyl-1,2-dihydrobenzo[cd]indol-2-yl)amino]-3-(4-triphenylsilylphenyl)-1,2-dihydropyridin-5-yl]phenyl]-4-phenylanilino)phenyl]ethenyl]phenyl]-4-phenylanilino)phenyl]pyrrol-1-ium-3-yl]phenyl]-triphenylsilanuide is sourced from PubChem (CID 148678137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).