[6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis((2Z,16Z,23Z,30Z)-16,23,30-triisocyano-6,13,20,27,34-pentakis[2-(3-methylphenyl)ethynyl]hexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(36),2,4,6,8(40),9,11,13,15(39),16,18,20,22(38),23,25,27,29(37),30,32,34-icosaene-2,9-dicarbonitrile);perchlorate

C210H145ClN12O7 — CID 159441083

IUPAC[6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis((2Z,16Z,23Z,30Z)-16,23,30-triisocyano-6,13,20,27,34-pentakis[2-(3-methylphenyl)ethynyl]hexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(36),2,4,6,8(40),9,11,13,15(39),16,18,20,22(38),23,25,27,29(37),30,32,34-icosaene-2,9-dicarbonitrile);perchlorate
SMILESCCOC(=O)c1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)ccc12.[C-]#[N+]/C1=C\c2cc(C#Cc3cccc(C)c3)cc(c2)/C([N+]#[C-])=C/c2cc(C#Cc3cccc(C)c3)cc(c2)/C([N+]#[C-])=C/c2cc(C#Cc3cccc(C)c3)cc(c2)/C(C#N)=C/c2cc(C#Cc3cccc(C)c3)cc(c2)C(C#N)=Cc2cc(C#Cc3cccc(C)c3)cc1c2.[C-]#[N+]/C1=C\c2cc(C#Cc3cccc(C)c3)cc(c2)/C([N+]#[C-])=C/c2cc(C#Cc3cccc(C)c3)cc(c2)/C([N+]#[C-])=C/c2cc(C#Cc3cccc(C)c3)cc(c2)/C(C#N)=C/c2cc(C#Cc3cccc(C)c3)cc(c2)C(C#N)=Cc2cc(C#Cc3cccc(C)c3)cc1c2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C90H55N5.C30H35N2O3.ClHO4/c2*1-61-14-9-19-66(34-61)24-29-71-39-76-49-81(44-71)87(60-92)55-77-40-73(31-26-68-21-11-16-63(3)36-68)46-83(51-77)89(94-7)57-79-42-75(33-28-70-23-13-18-65(5)38-70)48-85(53-79)90(95-8)58-80-43-74(32-27-69-22-12-17-64(4)37-69)47-84(52-80)88(93-6)56-78-41-72(45-82(50-78)86(54-76)59-91)30-25-67-20-10-15-62(2)35-67;1-6-31(7-2)21-15-17-25-27(19-21)35-28-20-22(32(8-3)9-4)16-18-26(28)29(25)23-13-11-12-14-24(23)30(33)34-10-5;2-1(3,4)5/h2*9-23,34-58H,1-5H3;11-20H,6-10H2,1-5H3;(H,2,3,4,5)/q;;+1;/p-1/b2*86-54+,87-55?,88-56-,89-57-,90-58-;;
InChIKeyKAOHMVUVCKLYDF-OJOYJCGNSA-M
MW2984.00 g/mol
LogP41.13
Rot. Bonds8

About [6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis((2Z,16Z,23Z,30Z)-16,23,30-triisocyano-6,13,20,27,34-pentakis[2-(3-methylphenyl)ethynyl]hexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(36),2,4,6,8(40),9,11,13,15(39),16,18,20,22(38),23,25,27,29(37),30,32,34-icosaene-2,9-dicarbonitrile);perchlorate

[6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis((2Z,16Z,23Z,30Z)-16,23,30-triisocyano-6,13,20,27,34-pentakis[2-(3-methylphenyl)ethynyl]hexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(36),2,4,6,8(40),9,11,13,15(39),16,18,20,22(38),23,25,27,29(37),30,32,34-icosaene-2,9-dicarbonitrile);perchlorate (PubChem CID 159441083) has the molecular formula C210H145ClN12O7 and a molecular weight of 2984.00 g/mol. Its IUPAC name is [6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis((2Z,16Z,23Z,30Z)-16,23,30-triisocyano-6,13,20,27,34-pentakis[2-(3-methylphenyl)ethynyl]hexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(36),2,4,6,8(40),9,11,13,15(39),16,18,20,22(38),23,25,27,29(37),30,32,34-icosaene-2,9-dicarbonitrile);perchlorate.

Molecular Properties

Compound Name[6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis((2Z,16Z,23Z,30Z)-16,23,30-triisocyano-6,13,20,27,34-pentakis[2-(3-methylphenyl)ethynyl]hexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(36),2,4,6,8(40),9,11,13,15(39),16,18,20,22(38),23,25,27,29(37),30,32,34-icosaene-2,9-dicarbonitrile);perchlorate
PubChem CID159441083
Molecular FormulaC210H145ClN12O7
Molecular Weight2984.00 g/mol
Exact Mass2981.10
IUPAC Name[6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis((2Z,16Z,23Z,30Z)-16,23,30-triisocyano-6,13,20,27,34-pentakis[2-(3-methylphenyl)ethynyl]hexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(36),2,4,6,8(40),9,11,13,15(39),16,18,20,22(38),23,25,27,29(37),30,32,34-icosaene-2,9-dicarbonitrile);perchlorate
SMILESCCOC(=O)c1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)ccc12.[C-]#[N+]/C1=C\c2cc(C#Cc3cccc(C)c3)cc(c2)/C([N+]#[C-])=C/c2cc(C#Cc3cccc(C)c3)cc(c2)/C([N+]#[C-])=C/c2cc(C#Cc3cccc(C)c3)cc(c2)/C(C#N)=C/c2cc(C#Cc3cccc(C)c3)cc(c2)C(C#N)=Cc2cc(C#Cc3cccc(C)c3)cc1c2.[C-]#[N+]/C1=C\c2cc(C#Cc3cccc(C)c3)cc(c2)/C([N+]#[C-])=C/c2cc(C#Cc3cccc(C)c3)cc(c2)/C([N+]#[C-])=C/c2cc(C#Cc3cccc(C)c3)cc(c2)/C(C#N)=C/c2cc(C#Cc3cccc(C)c3)cc(c2)C(C#N)=Cc2cc(C#Cc3cccc(C)c3)cc1c2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C90H55N5.C30H35N2O3.ClHO4/c2*1-61-14-9-19-66(34-61)24-29-71-39-76-49-81(44-71)87(60-92)55-77-40-73(31-26-68-21-11-16-63(3)36-68)46-83(51-77)89(94-7)57-79-42-75(33-28-70-23-13-18-65(5)38-70)48-85(53-79)90(95-8)58-80-43-74(32-27-69-22-12-17-64(4)37-69)47-84(52-80)88(93-6)56-78-41-72(45-82(50-78)86(54-76)59-91)30-25-67-20-10-15-62(2)35-67;1-6-31(7-2)21-15-17-25-27(19-21)35-28-20-22(32(8-3)9-4)16-18-26(28)29(25)23-13-11-12-14-24(23)30(33)34-10-5;2-1(3,4)5/h2*9-23,34-58H,1-5H3;11-20H,6-10H2,1-5H3;(H,2,3,4,5)/q;;+1;/p-1/b2*86-54+,87-55?,88-56-,89-57-,90-58-;;
InChIKeyKAOHMVUVCKLYDF-OJOYJCGNSA-M
XLogP41.13
TPSA259.25 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002984.00
LogP ≤ 541.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis((2Z,16Z,23Z,30Z)-16,23,30-triisocyano-6,13,20,27,34-pentakis[2-(3-methylphenyl)ethynyl]hexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(36),2,4,6,8(40),9,11,13,15(39),16,18,20,22(38),23,25,27,29(37),30,32,34-icosaene-2,9-dicarbonitrile);perchlorate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[6-(diethylamino)-9-[2-(2-ethoxy-2-oxoethoxy)carbonylphenyl]xanthen-3-ylidene]-diethylazanium bromide
CID 159455815
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;perchloric acid
CID 170844072
[10-(diethylamino)-7-(2-ethoxycarbonylphenyl)-6-oxochromeno[3,2-c]chromen-3-ylidene]-diethylazanium perchlorate
CID 71734545
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288
[6-(diethylamino)-9-[2-[5-(2-methylprop-2-enoyloxy)pentoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288262
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[6-(diethylamino)-9-[2-[10-(4,5-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)decoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71476811
[6-(diethylamino)-9-[2-[3-(2-methylbutanoylamino)propoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118638187
[6-(diethylamino)-9-[2-[[(2R)-1-hydroxypropan-2-yl]carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 101251572
2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoate;hydroxy-oxido-oxosilane;molybdenum(2+);hydroxide;trihydrate
CID 138400378

Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis((2Z,16Z,23Z,30Z)-16,23,30-triisocyano-6,13,20,27,34-pentakis[2-(3-methylphenyl)ethynyl]hexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(36),2,4,6,8(40),9,11,13,15(39),16,18,20,22(38),23,25,27,29(37),30,32,34-icosaene-2,9-dicarbonitrile);perchlorate?
The IUPAC name of [6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis((2Z,16Z,23Z,30Z)-16,23,30-triisocyano-6,13,20,27,34-pentakis[2-(3-methylphenyl)ethynyl]hexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(36),2,4,6,8(40),9,11,13,15(39),16,18,20,22(38),23,25,27,29(37),30,32,34-icosaene-2,9-dicarbonitrile);perchlorate (CID 159441083) is [6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis((2Z,16Z,23Z,30Z)-16,23,30-triisocyano-6,13,20,27,34-pentakis[2-(3-methylphenyl)ethynyl]hexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(36),2,4,6,8(40),9,11,13,15(39),16,18,20,22(38),23,25,27,29(37),30,32,34-icosaene-2,9-dicarbonitrile);perchlorate.
What is the SMILES notation for [6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis((2Z,16Z,23Z,30Z)-16,23,30-triisocyano-6,13,20,27,34-pentakis[2-(3-methylphenyl)ethynyl]hexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(36),2,4,6,8(40),9,11,13,15(39),16,18,20,22(38),23,25,27,29(37),30,32,34-icosaene-2,9-dicarbonitrile);perchlorate?
The canonical SMILES for [6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis((2Z,16Z,23Z,30Z)-16,23,30-triisocyano-6,13,20,27,34-pentakis[2-(3-methylphenyl)ethynyl]hexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(36),2,4,6,8(40),9,11,13,15(39),16,18,20,22(38),23,25,27,29(37),30,32,34-icosaene-2,9-dicarbonitrile);perchlorate is CCOC(=O)c1ccccc1-c1c2ccc(=[N+](CC)CC)cc-2oc2cc(N(CC)CC)ccc12.[C-]#[N+]/C1=C\c2cc(C#Cc3cccc(C)c3)cc(c2)/C([N+]#[C-])=C/c2cc(C#Cc3cccc(C)c3)cc(c2)/C([N+]#[C-])=C/c2cc(C#Cc3cccc(C)c3)cc(c2)/C(C#N)=C/c2cc(C#Cc3cccc(C)c3)cc(c2)C(C#N)=Cc2cc(C#Cc3cccc(C)c3)cc1c2.[C-]#[N+]/C1=C\c2cc(C#Cc3cccc(C)c3)cc(c2)/C([N+]#[C-])=C/c2cc(C#Cc3cccc(C)c3)cc(c2)/C([N+]#[C-])=C/c2cc(C#Cc3cccc(C)c3)cc(c2)/C(C#N)=C/c2cc(C#Cc3cccc(C)c3)cc(c2)C(C#N)=Cc2cc(C#Cc3cccc(C)c3)cc1c2.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis((2Z,16Z,23Z,30Z)-16,23,30-triisocyano-6,13,20,27,34-pentakis[2-(3-methylphenyl)ethynyl]hexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(36),2,4,6,8(40),9,11,13,15(39),16,18,20,22(38),23,25,27,29(37),30,32,34-icosaene-2,9-dicarbonitrile);perchlorate?
The InChIKey is KAOHMVUVCKLYDF-OJOYJCGNSA-M. The full InChI is InChI=1S/2C90H55N5.C30H35N2O3.ClHO4/c2*1-61-14-9-19-66(34-61)24-29-71-39-76-49-81(44-71)87(60-92)55-77-40-73(31-26-68-21-11-16-63(3)36-68)46-83(51-77)89(94-7)57-79-42-75(33-28-70-23-13-18-65(5)38-70)48-85(53-79)90(95-8)58-80-43-74(32-27-69-22-12-17-64(4)37-69)47-84(52-80)88(93-6)56-78-41-72(45-82(50-78)86(54-76)59-91)30-25-67-20-10-15-62(2)35-67;1-6-31(7-2)21-15-17-25-27(19-21)35-28-20-22(32(8-3)9-4)16-18-26(28)29(25)23-13-11-12-14-24(23)30(33)34-10-5;2-1(3,4)5/h2*9-23,34-58H,1-5H3;11-20H,6-10H2,1-5H3;(H,2,3,4,5)/q;;+1;/p-1/b2*86-54+,87-55?,88-56-,89-57-,90-58-;;.
What are the key properties of [6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis((2Z,16Z,23Z,30Z)-16,23,30-triisocyano-6,13,20,27,34-pentakis[2-(3-methylphenyl)ethynyl]hexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(36),2,4,6,8(40),9,11,13,15(39),16,18,20,22(38),23,25,27,29(37),30,32,34-icosaene-2,9-dicarbonitrile);perchlorate?
[6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis((2Z,16Z,23Z,30Z)-16,23,30-triisocyano-6,13,20,27,34-pentakis[2-(3-methylphenyl)ethynyl]hexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(36),2,4,6,8(40),9,11,13,15(39),16,18,20,22(38),23,25,27,29(37),30,32,34-icosaene-2,9-dicarbonitrile);perchlorate has a molecular weight of 2984.00 g/mol, XLogP of 41.13, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-(2-ethoxycarbonylphenyl)xanthen-3-ylidene]-diethylazanium;bis((2Z,16Z,23Z,30Z)-16,23,30-triisocyano-6,13,20,27,34-pentakis[2-(3-methylphenyl)ethynyl]hexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(36),2,4,6,8(40),9,11,13,15(39),16,18,20,22(38),23,25,27,29(37),30,32,34-icosaene-2,9-dicarbonitrile);perchlorate is sourced from PubChem (CID 159441083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).