2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile

C142H96BF6N12O2+ — CID 163604557

IUPAC2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile
SMILESCOc1cc(C(C#N)=C(C#N)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c6c(cccc46)C(=Nc4ncc(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)cc4C(F)(F)F)[NH2+]5)cc3)c(OC)c2)ccc1N(C1=CC(C)C(c2ccc3c4c(cccc24)N(B(C#N)C#N)C3=Nc2ncc(C3=CCC(C)C4=C3c3ccccc3C4(c3ccccc3)c3ccccc3)cc2C(F)(F)F)C=C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C142H95BF6N12O2/c1-87-52-68-109(133-114-43-24-26-49-120(114)140(134(87)133,100-38-19-9-20-39-100)101-40-21-10-22-41-101)97-78-123(142(147,148)149)137(155-84-97)158-138-116-71-70-110(112-46-29-51-127(132(112)116)161(138)143(85-152)86-153)106-69-67-105(76-88(106)2)160(104-63-55-92(56-64-104)90-32-13-6-14-33-90)126-75-60-95(80-129(126)163-4)118(82-151)117(81-150)94-59-74-125(128(79-94)162-3)159(102-61-53-91(54-62-102)89-30-11-5-12-31-89)103-65-57-93(58-66-103)107-72-73-124-131-111(107)45-27-47-115(131)135(156-124)157-136-122(141(144,145)146)77-96(83-154-136)108-44-28-50-121-130(108)113-42-23-25-48-119(113)139(121,98-34-15-7-16-35-98)99-36-17-8-18-37-99/h5-51,53-80,83-84,87-88,106H,52H2,1-4H3,(H,154,156,157)/p+1
InChIKeyHAPZULMOUJOMCU-UHFFFAOYSA-O
MW2127.21 g/mol
LogP33.84
Rot. Bonds23

About 2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile

2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile (PubChem CID 163604557) has the molecular formula C142H96BF6N12O2+ and a molecular weight of 2127.21 g/mol. Its IUPAC name is 2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile.

Molecular Properties

Compound Name2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile
PubChem CID163604557
Molecular FormulaC142H96BF6N12O2+
Molecular Weight2127.21 g/mol
Exact Mass2125.78
IUPAC Name2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile
SMILESCOc1cc(C(C#N)=C(C#N)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c6c(cccc46)C(=Nc4ncc(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)cc4C(F)(F)F)[NH2+]5)cc3)c(OC)c2)ccc1N(C1=CC(C)C(c2ccc3c4c(cccc24)N(B(C#N)C#N)C3=Nc2ncc(C3=CCC(C)C4=C3c3ccccc3C4(c3ccccc3)c3ccccc3)cc2C(F)(F)F)C=C1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C142H95BF6N12O2/c1-87-52-68-109(133-114-43-24-26-49-120(114)140(134(87)133,100-38-19-9-20-39-100)101-40-21-10-22-41-101)97-78-123(142(147,148)149)137(155-84-97)158-138-116-71-70-110(112-46-29-51-127(132(112)116)161(138)143(85-152)86-153)106-69-67-105(76-88(106)2)160(104-63-55-92(56-64-104)90-32-13-6-14-33-90)126-75-60-95(80-129(126)163-4)118(82-151)117(81-150)94-59-74-125(128(79-94)162-3)159(102-61-53-91(54-62-102)89-30-11-5-12-31-89)103-65-57-93(58-66-103)107-72-73-124-131-111(107)45-27-47-115(131)135(156-124)157-136-122(141(144,145)146)77-96(83-154-136)108-44-28-50-121-130(108)113-42-23-25-48-119(113)139(121,98-34-15-7-16-35-98)99-36-17-8-18-37-99/h5-51,53-80,83-84,87-88,106H,52H2,1-4H3,(H,154,156,157)/p+1
InChIKeyHAPZULMOUJOMCU-UHFFFAOYSA-O
XLogP33.84
TPSA190.45 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms163
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002127.21
LogP ≤ 533.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile?
The IUPAC name of 2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile (CID 163604557) is 2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile.
What is the SMILES notation for 2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile?
The canonical SMILES for 2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile is COc1cc(C(C#N)=C(C#N)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c6c(cccc46)C(=Nc4ncc(-c6cccc7c6-c6ccccc6C7(c6ccccc6)c6ccccc6)cc4C(F)(F)F)[NH2+]5)cc3)c(OC)c2)ccc1N(C1=CC(C)C(c2ccc3c4c(cccc24)N(B(C#N)C#N)C3=Nc2ncc(C3=CCC(C)C4=C3c3ccccc3C4(c3ccccc3)c3ccccc3)cc2C(F)(F)F)C=C1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile?
The InChIKey is HAPZULMOUJOMCU-UHFFFAOYSA-O. The full InChI is InChI=1S/C142H95BF6N12O2/c1-87-52-68-109(133-114-43-24-26-49-120(114)140(134(87)133,100-38-19-9-20-39-100)101-40-21-10-22-41-101)97-78-123(142(147,148)149)137(155-84-97)158-138-116-71-70-110(112-46-29-51-127(132(112)116)161(138)143(85-152)86-153)106-69-67-105(76-88(106)2)160(104-63-55-92(56-64-104)90-32-13-6-14-33-90)126-75-60-95(80-129(126)163-4)118(82-151)117(81-150)94-59-74-125(128(79-94)162-3)159(102-61-53-91(54-62-102)89-30-11-5-12-31-89)103-65-57-93(58-66-103)107-72-73-124-131-111(107)45-27-47-115(131)135(156-124)157-136-122(141(144,145)146)77-96(83-154-136)108-44-28-50-121-130(108)113-42-23-25-48-119(113)139(121,98-34-15-7-16-35-98)99-36-17-8-18-37-99/h5-51,53-80,83-84,87-88,106H,52H2,1-4H3,(H,154,156,157)/p+1.
What are the key properties of 2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile?
2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile has a molecular weight of 2127.21 g/mol, XLogP of 33.84, 23 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(N-[4-[1-dicyanoboranyl-2-[[5-(1-methyl-9,9-diphenyl-1,2-dihydrofluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]benzo[cd]indol-5-yl]-3-methylcyclohexa-1,5-dien-1-yl]-4-phenylanilino)-3-methoxyphenyl]-3-[4-(N-[4-[2-[[5-(9,9-diphenylfluoren-4-yl)-3-(trifluoromethyl)-2-pyridinyl]imino]-1H-benzo[cd]indol-1-ium-6-yl]phenyl]-4-phenylanilino)-3-methoxyphenyl]but-2-enedinitrile is sourced from PubChem (CID 163604557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).