hexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate

C66H43NNa6O14S3 — CID 168853480

IUPAChexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate
SMILESCC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc(Oc3c(-c4ccc(S(=O)(=O)[O-])cc4)cc(S(=O)(=O)[O-])cc3-c3ccc(S(=O)(=O)[O-])cc3)c3oc4ccccc4c4c(Oc5c(-c6cc[c-]cc6)c[c-]cc5-c5cc[c-]cc5)cc(c1=O)c2c34.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C66H46NO14S3.6Na/c1-37(2)46-20-13-21-47(38(3)4)61(46)67-65(68)53-35-56(80-62-48(39-15-7-5-8-16-39)22-14-23-49(62)40-17-9-6-10-18-40)59-50-19-11-12-24-55(50)79-64-57(36-54(66(67)69)58(53)60(59)64)81-63-51(41-25-29-43(30-26-41)82(70,71)72)33-45(84(76,77)78)34-52(63)42-27-31-44(32-28-42)83(73,74)75;;;;;;/h7-13,15-38H,1-4H3,(H,70,71,72)(H,73,74,75)(H,76,77,78);;;;;;/q-3;6*+1/p-3
InChIKeyZCYZNJNTDVLUOX-UHFFFAOYSA-K
MW1308.20 g/mol
LogP-4.52
Rot. Bonds14

About hexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate

hexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate (PubChem CID 168853480) has the molecular formula C66H43NNa6O14S3 and a molecular weight of 1308.20 g/mol. Its IUPAC name is hexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate.

Molecular Properties

Compound Namehexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate
PubChem CID168853480
Molecular FormulaC66H43NNa6O14S3
Molecular Weight1308.20 g/mol
Exact Mass1307.12
IUPAC Namehexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate
SMILESCC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc(Oc3c(-c4ccc(S(=O)(=O)[O-])cc4)cc(S(=O)(=O)[O-])cc3-c3ccc(S(=O)(=O)[O-])cc3)c3oc4ccccc4c4c(Oc5c(-c6cc[c-]cc6)c[c-]cc5-c5cc[c-]cc5)cc(c1=O)c2c34.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C66H46NO14S3.6Na/c1-37(2)46-20-13-21-47(38(3)4)61(46)67-65(68)53-35-56(80-62-48(39-15-7-5-8-16-39)22-14-23-49(62)40-17-9-6-10-18-40)59-50-19-11-12-24-55(50)79-64-57(36-54(66(67)69)58(53)60(59)64)81-63-51(41-25-29-43(30-26-41)82(70,71)72)33-45(84(76,77)78)34-52(63)42-27-31-44(32-28-42)83(73,74)75;;;;;;/h7-13,15-38H,1-4H3,(H,70,71,72)(H,73,74,75)(H,76,77,78);;;;;;/q-3;6*+1/p-3
InChIKeyZCYZNJNTDVLUOX-UHFFFAOYSA-K
XLogP-4.52
TPSA242.27 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001308.20
LogP ≤ 5-4.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze hexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate with MolForge

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Related Compounds

14-[2,6-di(propan-2-yl)phenyl]-18-phenoxy-10-phenyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione
CID 118662656
4-[[18-(2,6-diphenylphenoxy)-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfophenyl)benzenesulfonic acid
CID 168853422
14-[2,6-di(propan-2-yl)phenyl]-10,18-bis[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione
CID 178035205
14-[2,6-di(propan-2-yl)phenyl]-4,10,18-tris[4-(trifluoromethyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione
CID 178035197
4,10,18-tris[3-(trifluoromethyl)phenyl]-14-[2,4,6-tri(propan-2-yl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2(7),3,5,9,11,16,19-octaene-13,15-dione
CID 178035189
8,27-bis[2,6-di(propan-2-yl)phenyl]-8,27-diazatridecacyclo[23.19.1.16,42.02,23.03,12.04,43.05,10.013,22.014,19.029,45.031,44.032,41.033,38]hexatetraconta-1,3(12),4(43),5,10,13(22),14,16,18,20,23,25(45),29,31(44),32(41),33,35,37,39,42(46)-icosaene-7,9,26,28-tetrone
CID 88978539
8,23-bis[2,6-di(propan-2-yl)phenyl]-15,30-dimethyl-8,23-diaza-15,30-diazoniaundecacyclo[19.15.1.16,34.02,19.03,12.04,35.05,10.013,18.025,37.027,36.028,33]octatriaconta-1,3(12),4(35),5,10,13(18),14,16,19,21(37),25,27(36),28(33),29,31,34(38)-hexadecaene-7,9,22,24-tetrone
CID 102171737
2-dibenzofuran-4-yl-1-(2-phenyl-6-propan-2-ylphenyl)benzimidazole
CID 167356370
ethane;1-propan-2-yldibenzofuran
CID 142343182
2-dibenzofuran-2-yl-1-[2,6-di(propan-2-yl)phenyl]benzimidazole
CID 156656991
12-methyl-6-propan-2-yl-[1]benzofuro[3,2-a]carbazole
CID 169027952
1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176751389

Frequently Asked Questions

What is the IUPAC name of hexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate?
The IUPAC name of hexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate (CID 168853480) is hexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate.
What is the SMILES notation for hexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate?
The canonical SMILES for hexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate is CC(C)c1cccc(C(C)C)c1-n1c(=O)c2cc(Oc3c(-c4ccc(S(=O)(=O)[O-])cc4)cc(S(=O)(=O)[O-])cc3-c3ccc(S(=O)(=O)[O-])cc3)c3oc4ccccc4c4c(Oc5c(-c6cc[c-]cc6)c[c-]cc5-c5cc[c-]cc5)cc(c1=O)c2c34.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of hexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate?
The InChIKey is ZCYZNJNTDVLUOX-UHFFFAOYSA-K. The full InChI is InChI=1S/C66H46NO14S3.6Na/c1-37(2)46-20-13-21-47(38(3)4)61(46)67-65(68)53-35-56(80-62-48(39-15-7-5-8-16-39)22-14-23-49(62)40-17-9-6-10-18-40)59-50-19-11-12-24-55(50)79-64-57(36-54(66(67)69)58(53)60(59)64)81-63-51(41-25-29-43(30-26-41)82(70,71)72)33-45(84(76,77)78)34-52(63)42-27-31-44(32-28-42)83(73,74)75;;;;;;/h7-13,15-38H,1-4H3,(H,70,71,72)(H,73,74,75)(H,76,77,78);;;;;;/q-3;6*+1/p-3.
What are the key properties of hexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate?
hexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate has a molecular weight of 1308.20 g/mol, XLogP of -4.52, 14 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for hexasodium;4-[[18-[2,6-di(phenyl)benzene-4-id-1-yl]oxy-14-[2,6-di(propan-2-yl)phenyl]-13,15-dioxo-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaen-10-yl]oxy]-3,5-bis(4-sulfonatophenyl)benzenesulfonate is sourced from PubChem (CID 168853480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).