[4-[4-[3-carbazol-9-yl-4-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-ylsulfanyl)phenyl]phenoxy]phenyl]-2,3,5,6-tetramethylphenyl]-bis(2,3,5,6-tetramethyl-4-phenylphenyl)borane

C84H74BN2OS+ — CID 58722714

IUPAC[4-[4-[3-carbazol-9-yl-4-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-ylsulfanyl)phenyl]phenoxy]phenyl]-2,3,5,6-tetramethylphenyl]-bis(2,3,5,6-tetramethyl-4-phenylphenyl)borane
SMILESCc1c(C)c(-c2ccccc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccccc2)c(C)c1C)c1c(C)c(C)c(-c2ccc(Oc3ccc(-c4ccc(Sc5cccc6c5-c5cccc[n+]5C6)cc4)c(-n4c5ccccc5c5ccccc54)c3)cc2)c(C)c1C
InChIInChI=1S/C84H74BN2OS/c1-50-56(7)82(57(8)51(2)78(50)63-26-15-13-16-27-63)85(83-58(9)52(3)79(53(4)59(83)10)64-28-17-14-18-29-64)84-60(11)54(5)80(55(6)61(84)12)65-37-41-67(42-38-65)88-68-43-46-70(76(48-68)87-73-33-21-19-31-71(73)72-32-20-22-34-74(72)87)62-39-44-69(45-40-62)89-77-36-25-30-66-49-86-47-24-23-35-75(86)81(66)77/h13-48H,49H2,1-12H3/q+1
InChIKeyZLDIAWFDNCZWBK-UHFFFAOYSA-N
MW1170.41 g/mol
LogP19.93
Rot. Bonds12

About [4-[4-[3-carbazol-9-yl-4-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-ylsulfanyl)phenyl]phenoxy]phenyl]-2,3,5,6-tetramethylphenyl]-bis(2,3,5,6-tetramethyl-4-phenylphenyl)borane

[4-[4-[3-carbazol-9-yl-4-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-ylsulfanyl)phenyl]phenoxy]phenyl]-2,3,5,6-tetramethylphenyl]-bis(2,3,5,6-tetramethyl-4-phenylphenyl)borane (PubChem CID 58722714) has the molecular formula C84H74BN2OS+ and a molecular weight of 1170.41 g/mol. Its IUPAC name is [4-[4-[3-carbazol-9-yl-4-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-ylsulfanyl)phenyl]phenoxy]phenyl]-2,3,5,6-tetramethylphenyl]-bis(2,3,5,6-tetramethyl-4-phenylphenyl)borane.

Molecular Properties

Compound Name[4-[4-[3-carbazol-9-yl-4-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-ylsulfanyl)phenyl]phenoxy]phenyl]-2,3,5,6-tetramethylphenyl]-bis(2,3,5,6-tetramethyl-4-phenylphenyl)borane
PubChem CID58722714
Molecular FormulaC84H74BN2OS+
Molecular Weight1170.41 g/mol
Exact Mass1169.56
IUPAC Name[4-[4-[3-carbazol-9-yl-4-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-ylsulfanyl)phenyl]phenoxy]phenyl]-2,3,5,6-tetramethylphenyl]-bis(2,3,5,6-tetramethyl-4-phenylphenyl)borane
SMILESCc1c(C)c(-c2ccccc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccccc2)c(C)c1C)c1c(C)c(C)c(-c2ccc(Oc3ccc(-c4ccc(Sc5cccc6c5-c5cccc[n+]5C6)cc4)c(-n4c5ccccc5c5ccccc54)c3)cc2)c(C)c1C
InChIInChI=1S/C84H74BN2OS/c1-50-56(7)82(57(8)51(2)78(50)63-26-15-13-16-27-63)85(83-58(9)52(3)79(53(4)59(83)10)64-28-17-14-18-29-64)84-60(11)54(5)80(55(6)61(84)12)65-37-41-67(42-38-65)88-68-43-46-70(76(48-68)87-73-33-21-19-31-71(73)72-32-20-22-34-74(72)87)62-39-44-69(45-40-62)89-77-36-25-30-66-49-86-47-24-23-35-75(86)81(66)77/h13-48H,49H2,1-12H3/q+1
InChIKeyZLDIAWFDNCZWBK-UHFFFAOYSA-N
XLogP19.93
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.41
LogP ≤ 519.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[4-[3-carbazol-9-yl-4-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-ylsulfanyl)phenyl]phenoxy]phenyl]-2,3,5,6-tetramethylphenyl]-bis(2,3,5,6-tetramethyl-4-phenylphenyl)borane with MolForge

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Related Compounds

3-[9-Fluoro-7,7-dimethyl-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazol-2-yl]-10-(3-pyridin-4-ylphenyl)phenothiazine
CID 89575887
[2-[5-Fluoro-2-methyl-3-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetyl] 2-[5-fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetate
CID 91338552
9-Fluoro-7,7-dimethyl-2-[2-methyl-3-(3-pyridin-4-ylphenyl)-11-thiatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5(10),6,8,12,14-hexaen-8-yl]-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole
CID 163822442
2-[5,6-dimethyl-6-(3-pyridin-4-ylphenyl)-5H-benzo[b][1]benzothiepin-2-yl]-9-fluoro-7,7-dimethyl-5-[3-(4-phenylphenoxy)phenyl]indeno[2,1-b]carbazole
CID 164154431
1-Methyl-9-(3-phenylpropyl)-7-[4-(1-thiophen-2-ylpyrido[3,4-b]indol-9-yl)butoxy]pyrido[3,4-b]indole
CID 145946299
9-[3,5-bis(2-ethylhexyl)phenyl]-2-phenoxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-9-ylsulfanyl)carbazole
CID 58722683
9-phenyl-2-(9-phenylcarbazol-2-yl)oxy-7-(6H-pyrido[2,1-a]isoindol-5-ium-10-yloxy)carbazole
CID 58722688
2-[5-Fluoro-2-methyl-3-[[2-(4-methylphenoxy)-3-pyridinyl]methyl]indol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-[(3-methylsulfonylnaphthalen-2-yl)methyl]indol-1-yl]acetic acid
CID 68451804
2-(12-methoxy-4-methyl-8-thia-9-azatetracyclo[7.6.1.02,7.010,15]hexadeca-1(16),2(7),3,5,10(15),11,13-heptaen-5-yl)-N,N-dimethylethanamine
CID 69715982
8-[4-[9-(3,5-Diphenylphenyl)carbazol-4-yl]oxycarbazol-9-yl]-[1]benzothiolo[3,2-b]pyridine
CID 89850206
8-[3-[3-[9-[3-(9-Phenylcarbazol-3-yl)phenyl]carbazol-3-yl]oxycarbazol-9-yl]phenyl]-[1]benzothiolo[3,2-c]pyridine
CID 89850238
8-[3-[4-[9-[3-(9-Phenylcarbazol-3-yl)phenyl]carbazol-4-yl]oxycarbazol-9-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 89850242

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-carbazol-9-yl-4-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-ylsulfanyl)phenyl]phenoxy]phenyl]-2,3,5,6-tetramethylphenyl]-bis(2,3,5,6-tetramethyl-4-phenylphenyl)borane?
The IUPAC name of [4-[4-[3-carbazol-9-yl-4-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-ylsulfanyl)phenyl]phenoxy]phenyl]-2,3,5,6-tetramethylphenyl]-bis(2,3,5,6-tetramethyl-4-phenylphenyl)borane (CID 58722714) is [4-[4-[3-carbazol-9-yl-4-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-ylsulfanyl)phenyl]phenoxy]phenyl]-2,3,5,6-tetramethylphenyl]-bis(2,3,5,6-tetramethyl-4-phenylphenyl)borane.
What is the SMILES notation for [4-[4-[3-carbazol-9-yl-4-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-ylsulfanyl)phenyl]phenoxy]phenyl]-2,3,5,6-tetramethylphenyl]-bis(2,3,5,6-tetramethyl-4-phenylphenyl)borane?
The canonical SMILES for [4-[4-[3-carbazol-9-yl-4-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-ylsulfanyl)phenyl]phenoxy]phenyl]-2,3,5,6-tetramethylphenyl]-bis(2,3,5,6-tetramethyl-4-phenylphenyl)borane is Cc1c(C)c(-c2ccccc2)c(C)c(C)c1B(c1c(C)c(C)c(-c2ccccc2)c(C)c1C)c1c(C)c(C)c(-c2ccc(Oc3ccc(-c4ccc(Sc5cccc6c5-c5cccc[n+]5C6)cc4)c(-n4c5ccccc5c5ccccc54)c3)cc2)c(C)c1C.
What is the InChIKey of [4-[4-[3-carbazol-9-yl-4-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-ylsulfanyl)phenyl]phenoxy]phenyl]-2,3,5,6-tetramethylphenyl]-bis(2,3,5,6-tetramethyl-4-phenylphenyl)borane?
The InChIKey is ZLDIAWFDNCZWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H74BN2OS/c1-50-56(7)82(57(8)51(2)78(50)63-26-15-13-16-27-63)85(83-58(9)52(3)79(53(4)59(83)10)64-28-17-14-18-29-64)84-60(11)54(5)80(55(6)61(84)12)65-37-41-67(42-38-65)88-68-43-46-70(76(48-68)87-73-33-21-19-31-71(73)72-32-20-22-34-74(72)87)62-39-44-69(45-40-62)89-77-36-25-30-66-49-86-47-24-23-35-75(86)81(66)77/h13-48H,49H2,1-12H3/q+1.
What are the key properties of [4-[4-[3-carbazol-9-yl-4-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-ylsulfanyl)phenyl]phenoxy]phenyl]-2,3,5,6-tetramethylphenyl]-bis(2,3,5,6-tetramethyl-4-phenylphenyl)borane?
[4-[4-[3-carbazol-9-yl-4-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-ylsulfanyl)phenyl]phenoxy]phenyl]-2,3,5,6-tetramethylphenyl]-bis(2,3,5,6-tetramethyl-4-phenylphenyl)borane has a molecular weight of 1170.41 g/mol, XLogP of 19.93, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-carbazol-9-yl-4-[4-(6H-pyrido[2,1-a]isoindol-5-ium-10-ylsulfanyl)phenyl]phenoxy]phenyl]-2,3,5,6-tetramethylphenyl]-bis(2,3,5,6-tetramethyl-4-phenylphenyl)borane is sourced from PubChem (CID 58722714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).