[2-(2-methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate

C61H45FN3O2+3 — CID 123896016

IUPAC[2-(2-methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate
SMILESCC1=C(c2cc(-c3ccccc3)c3ccccc3[n+]2COC(=O)c2ccc(F)c[n+]2C2Cc3ccc4ccccc4c3-c3cc(-c4ccccc4)c4c([n+]3C2)=C=C=CC=4)c2ccccc2CC1
InChIInChI=1S/C61H45FN3O2/c1-40-28-29-43-20-8-10-22-48(43)59(40)57-35-52(41-16-4-2-5-17-41)51-25-13-15-27-55(51)65(57)39-67-61(66)56-33-32-46(62)37-63(56)47-34-45-31-30-44-21-9-11-23-49(44)60(45)58-36-53(42-18-6-3-7-19-42)50-24-12-14-26-54(50)64(58)38-47/h2-13,15-25,27,30-33,35-37,47H,28-29,34,38-39H2,1H3/q+3
InChIKeyDFGLAIFQVUCVRC-UHFFFAOYSA-N
MW871.05 g/mol
LogP10.26
Rot. Bonds7

About [2-(2-methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate

[2-(2-methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate (PubChem CID 123896016) has the molecular formula C61H45FN3O2+3 and a molecular weight of 871.05 g/mol. Its IUPAC name is [2-(2-methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate
PubChem CID123896016
Molecular FormulaC61H45FN3O2+3
Molecular Weight871.05 g/mol
Exact Mass870.35
IUPAC Name[2-(2-methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate
SMILESCC1=C(c2cc(-c3ccccc3)c3ccccc3[n+]2COC(=O)c2ccc(F)c[n+]2C2Cc3ccc4ccccc4c3-c3cc(-c4ccccc4)c4c([n+]3C2)=C=C=CC=4)c2ccccc2CC1
InChIInChI=1S/C61H45FN3O2/c1-40-28-29-43-20-8-10-22-48(43)59(40)57-35-52(41-16-4-2-5-17-41)51-25-13-15-27-55(51)65(57)39-67-61(66)56-33-32-46(62)37-63(56)47-34-45-31-30-44-21-9-11-23-49(44)60(45)58-36-53(42-18-6-3-7-19-42)50-24-12-14-26-54(50)64(58)38-47/h2-13,15-25,27,30-33,35-37,47H,28-29,34,38-39H2,1H3/q+3
InChIKeyDFGLAIFQVUCVRC-UHFFFAOYSA-N
XLogP10.26
TPSA37.94 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.05
LogP ≤ 510.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-(2-methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate with MolForge

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Related Compounds

dimethyl (Z)-2-[4-[(E)-2-(3-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate
CID 139246068
dimethyl (Z)-2-[4-[(E)-2-(4-fluorophenyl)ethenyl]quinolin-1-ium-1-yl]-3-(4-methoxycarbonylfluoren-9-id-9-yl)but-2-enedioate
CID 139246072
Methyl 1-[2-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)ethyl]pyridin-1-ium-2-carboxylate
CID 91108689
4-[3,5-Difluoro-2-[1-[(3-fluoro-5-methyl-8-tricyclo[8.4.2.02,7]hexadeca-1(15),2(7),3,5,11,13-hexaenyl)methyl]pyridin-1-ium-2-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 91496095
methyl 1-[1-(7,7-diethyl-9,11-difluoro-6H-benzo[a]quinolizin-5-ium-6-yl)ethyl]pyridin-1-ium-2-carboxylate
CID 123157836
4-(6,6-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-7-yl)-8-[4-[9-[4-[4-[5-[4-(2,5-dimethylphenyl)-2-pyridin-2-ylphenyl]-4,5-dimethylheptyl]-3-(1-methylpyridin-1-ium-2-yl)phenyl]phenyl]-1,5,6,9a-tetrahydrofluoren-9-yl]phenyl]-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 123357790
methyl 1-[(6,7-diethyl-9,11-difluoro-7-methylbenzo[a]quinolizin-5-ium-6-yl)methyl]-4-[4-[10-[4-[4-[18-(2,4-dimethylhexa-1,3,5-trien-3-yl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]-3,5-dimethylphenyl]phenyl]-9-methyl-10H-phenanthren-9-yl]phenyl]pyridin-1-ium-2-carboxylate
CID 123375290
Methyl 1-[(7,7-diethyl-9,11-difluorobenzo[a]quinolizin-5-ium-6-ylidene)methyl]pyridin-1-ium-2-carboxylate
CID 123693262
methyl 1-[1-(6,7-diethyl-9,11-difluoro-1-methyl-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate
CID 123740609
Methyl 1-[3-(6,7-diethyl-9,11-difluoro-6-methylbenzo[a]quinolizin-5-ium-7-yl)propyl]pyridin-1-ium-2-carboxylate
CID 123851465
Methyl 1-[(2,4-diethyl-7,9-difluoro-1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5(10),6,8,11,13-hexaen-3-ylidene)methyl]pyridin-1-ium-2-carboxylate
CID 123864105
methyl 1-[2-(6,7-diethyl-9,11-difluoro-7H-benzo[a]quinolizin-5-ium-6-yl)ethenyl]pyridin-1-ium-2-carboxylate
CID 123886034

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate?
The IUPAC name of [2-(2-methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate (CID 123896016) is [2-(2-methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate.
What is the SMILES notation for [2-(2-methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate?
The canonical SMILES for [2-(2-methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate is CC1=C(c2cc(-c3ccccc3)c3ccccc3[n+]2COC(=O)c2ccc(F)c[n+]2C2Cc3ccc4ccccc4c3-c3cc(-c4ccccc4)c4c([n+]3C2)=C=C=CC=4)c2ccccc2CC1.
What is the InChIKey of [2-(2-methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate?
The InChIKey is DFGLAIFQVUCVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H45FN3O2/c1-40-28-29-43-20-8-10-22-48(43)59(40)57-35-52(41-16-4-2-5-17-41)51-25-13-15-27-55(51)65(57)39-67-61(66)56-33-32-46(62)37-63(56)47-34-45-31-30-44-21-9-11-23-49(44)60(45)58-36-53(42-18-6-3-7-19-42)50-24-12-14-26-54(50)64(58)38-47/h2-13,15-25,27,30-33,35-37,47H,28-29,34,38-39H2,1H3/q+3.
What are the key properties of [2-(2-methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate?
[2-(2-methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate has a molecular weight of 871.05 g/mol, XLogP of 10.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3,4-dihydronaphthalen-1-yl)-4-phenylquinolin-1-ium-1-yl]methyl 5-fluoro-1-(22-phenyl-15-azoniapentacyclo[13.8.0.02,11.03,8.016,21]tricosa-1(15),2(11),3,5,7,9,16,17,18,20,22-undecaen-13-yl)pyridin-1-ium-2-carboxylate is sourced from PubChem (CID 123896016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).