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

C66H49NO13S4 — CID 168853422

IUPAC4-[[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
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)c3sc4ccccc4c4c(Oc5c(-c6ccccc6)cccc5-c5ccccc5)cc(c1=O)c2c34
InChIInChI=1S/C66H49NO13S4/c1-37(2)46-20-13-21-47(38(3)4)61(46)67-65(68)53-35-55(79-62-48(39-15-7-5-8-16-39)22-14-23-49(62)40-17-9-6-10-18-40)59-50-19-11-12-24-57(50)81-64-56(36-54(66(67)69)58(53)60(59)64)80-63-51(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/h5-38H,1-4H3,(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKeyZKKDUNVICBJZEY-UHFFFAOYSA-N
MW1192.38 g/mol
LogP15.55
Rot. Bonds14

About 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

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 (PubChem CID 168853422) has the molecular formula C66H49NO13S4 and a molecular weight of 1192.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID168853422
Molecular FormulaC66H49NO13S4
Molecular Weight1192.38 g/mol
Exact Mass1191.21
IUPAC Name4-[[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
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)c3sc4ccccc4c4c(Oc5c(-c6ccccc6)cccc5-c5ccccc5)cc(c1=O)c2c34
InChIInChI=1S/C66H49NO13S4/c1-37(2)46-20-13-21-47(38(3)4)61(46)67-65(68)53-35-55(79-62-48(39-15-7-5-8-16-39)22-14-23-49(62)40-17-9-6-10-18-40)59-50-19-11-12-24-57(50)81-64-56(36-54(66(67)69)58(53)60(59)64)80-63-51(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/h5-38H,1-4H3,(H,70,71,72)(H,73,74,75)(H,76,77,78)
InChIKeyZKKDUNVICBJZEY-UHFFFAOYSA-N
XLogP15.55
TPSA220.64 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001192.38
LogP ≤ 515.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 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 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
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
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
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-9-phenyldibenzothiophen-4-yl)benzimidazole
CID 170931421
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
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
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
1-(3-methyl-4-phenylphenyl)dibenzothiophene
CID 146397546
1,2-diphenyl-3-propan-2-ylbenzene
CID 20568657
[4-phenyl-2-[4-(N-phenylanilino)phenyl]dibenzothiophen-3-yl] trifluoromethanesulfonate
CID 90337223
2-(5-phenylnaphthalen-1-yl)propanoic acid
CID 21450414
11,26,34,36-tetrakis[2,6-di(propan-2-yl)phenoxy]-7,22-diphenyl-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2(36),3,5(35),9,11,13,15,17(34),18,20(33),24,26,28(32),29-pentadecaene-6,8,21,23-tetrone
CID 154620527

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)c3sc4ccccc4c4c(Oc5c(-c6ccccc6)cccc5-c5ccccc5)cc(c1=O)c2c34.
What is the InChIKey of 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?
The InChIKey is ZKKDUNVICBJZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H49NO13S4/c1-37(2)46-20-13-21-47(38(3)4)61(46)67-65(68)53-35-55(79-62-48(39-15-7-5-8-16-39)22-14-23-49(62)40-17-9-6-10-18-40)59-50-19-11-12-24-57(50)81-64-56(36-54(66(67)69)58(53)60(59)64)80-63-51(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/h5-38H,1-4H3,(H,70,71,72)(H,73,74,75)(H,76,77,78).
What are the key properties of 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?
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 has a molecular weight of 1192.38 g/mol, XLogP of 15.55, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168853422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).