3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate;[11,17,23-tris(azaniumyl)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]azanium

C91H108N4O21P2S4 — CID 139254577

IUPAC3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate;[11,17,23-tris(azaniumyl)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]azanium
SMILESCCCCCOc1c2cc([NH3+])cc1Cc1cc([NH3+])cc(c1OCCCCC)Cc1cc([NH3+])cc(c1OCCCCC)Cc1cc([NH3+])cc(c1OCCCCC)C2.COc1ccc(S(=O)(=O)[O-])cc1P(c1cc(S(=O)(=O)[O-])ccc1OC)c1cccc2c1Oc1c(P(c3cc(S(=O)(=O)[O-])ccc3OC)c3cc(S(=O)(=O)[O-])ccc3OC)cccc1C2(C)C
InChIInChI=1S/C48H68N4O4.C43H40O17P2S4/c1-5-9-13-17-53-45-33-21-35-27-42(50)29-37(46(35)54-18-14-10-6-2)23-39-31-44(52)32-40(48(39)56-20-16-12-8-4)24-38-30-43(51)28-36(22-34(45)26-41(49)25-33)47(38)55-19-15-11-7-3;1-43(2)29-9-7-11-35(61(37-21-25(63(44,45)46)13-17-31(37)56-3)38-22-26(64(47,48)49)14-18-32(38)57-4)41(29)60-42-30(43)10-8-12-36(42)62(39-23-27(65(50,51)52)15-19-33(39)58-5)40-24-28(66(53,54)55)16-20-34(40)59-6/h25-32H,5-24,49-52H2,1-4H3;7-24H,1-6H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKeyLTZVRJJQLZHBTP-UHFFFAOYSA-N
MW1784.09 g/mol
LogP11.42
Rot. Bonds34

About 3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate;[11,17,23-tris(azaniumyl)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]azanium

3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate;[11,17,23-tris(azaniumyl)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]azanium (PubChem CID 139254577) has the molecular formula C91H108N4O21P2S4 and a molecular weight of 1784.09 g/mol. Its IUPAC name is 3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate;[11,17,23-tris(azaniumyl)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]azanium.

Molecular Properties

Compound Name3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate;[11,17,23-tris(azaniumyl)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]azanium
PubChem CID139254577
Molecular FormulaC91H108N4O21P2S4
Molecular Weight1784.09 g/mol
Exact Mass1782.59
IUPAC Name3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate;[11,17,23-tris(azaniumyl)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]azanium
SMILESCCCCCOc1c2cc([NH3+])cc1Cc1cc([NH3+])cc(c1OCCCCC)Cc1cc([NH3+])cc(c1OCCCCC)Cc1cc([NH3+])cc(c1OCCCCC)C2.COc1ccc(S(=O)(=O)[O-])cc1P(c1cc(S(=O)(=O)[O-])ccc1OC)c1cccc2c1Oc1c(P(c3cc(S(=O)(=O)[O-])ccc3OC)c3cc(S(=O)(=O)[O-])ccc3OC)cccc1C2(C)C
InChIInChI=1S/C48H68N4O4.C43H40O17P2S4/c1-5-9-13-17-53-45-33-21-35-27-42(50)29-37(46(35)54-18-14-10-6-2)23-39-31-44(52)32-40(48(39)56-20-16-12-8-4)24-38-30-43(51)28-36(22-34(45)26-41(49)25-33)47(38)55-19-15-11-7-3;1-43(2)29-9-7-11-35(61(37-21-25(63(44,45)46)13-17-31(37)56-3)38-22-26(64(47,48)49)14-18-32(38)57-4)41(29)60-42-30(43)10-8-12-36(42)62(39-23-27(65(50,51)52)15-19-33(39)58-5)40-24-28(66(53,54)55)16-20-34(40)59-6/h25-32H,5-24,49-52H2,1-4H3;7-24H,1-6H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)
InChIKeyLTZVRJJQLZHBTP-UHFFFAOYSA-N
XLogP11.42
TPSA422.43 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds34
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001784.09
LogP ≤ 511.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate;[11,17,23-tris(azaniumyl)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]azanium with MolForge

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Related Compounds

[4-[2-bis[4-[(diethylazaniumyl)methyl]phenyl]phosphanylethyl-[4-[(diethylazaniumyl)methyl]phenyl]phosphanyl]phenyl]methyl-diethylazanium;3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate
CID 139254578
tetrasodium;25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonate
CID 132546783
(5-diphenylphosphanyl-9,9-dimethylxanthen-4-yl)-diphenylphosphane;9H-xanthene
CID 88764905
25,26,27,28-tetraoctoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarbaldehyde
CID 10396043
25-methoxy-26,27,28-tripentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaene-5,11,17,23-tetramine
CID 24814575
25,27-dibutoxy-26,28-bis[[6-(6-methyl-2-pyridinyl)-2-pyridinyl]methoxy]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetrasulfonic acid
CID 12022447
25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,11,17,23-tetracarbaldehyde
CID 11498767
N-[(3-methoxy-2-pentoxyphenyl)methyl]-2-methylpropan-2-amine
CID 54847865
4-methyl-3-[(2-methylphenyl)-(2-methyl-5-sulfonatophenyl)phosphanyl]benzenesulfonate;bis(trioctylazanium)
CID 118689816
sodium;2,7-dibromo-9H-fluorene;undecyl sulfate
CID 175367390
N-[(2-hexoxy-3-methoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63487393
11,23-dinitro-25,26,27,28-tetrapentoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene-5,17-diol
CID 11535184

Frequently Asked Questions

What is the IUPAC name of 3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate;[11,17,23-tris(azaniumyl)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]azanium?
The IUPAC name of 3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate;[11,17,23-tris(azaniumyl)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]azanium (CID 139254577) is 3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate;[11,17,23-tris(azaniumyl)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]azanium.
What is the SMILES notation for 3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate;[11,17,23-tris(azaniumyl)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]azanium?
The canonical SMILES for 3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate;[11,17,23-tris(azaniumyl)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]azanium is CCCCCOc1c2cc([NH3+])cc1Cc1cc([NH3+])cc(c1OCCCCC)Cc1cc([NH3+])cc(c1OCCCCC)Cc1cc([NH3+])cc(c1OCCCCC)C2.COc1ccc(S(=O)(=O)[O-])cc1P(c1cc(S(=O)(=O)[O-])ccc1OC)c1cccc2c1Oc1c(P(c3cc(S(=O)(=O)[O-])ccc3OC)c3cc(S(=O)(=O)[O-])ccc3OC)cccc1C2(C)C.
What is the InChIKey of 3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate;[11,17,23-tris(azaniumyl)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]azanium?
The InChIKey is LTZVRJJQLZHBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H68N4O4.C43H40O17P2S4/c1-5-9-13-17-53-45-33-21-35-27-42(50)29-37(46(35)54-18-14-10-6-2)23-39-31-44(52)32-40(48(39)56-20-16-12-8-4)24-38-30-43(51)28-36(22-34(45)26-41(49)25-33)47(38)55-19-15-11-7-3;1-43(2)29-9-7-11-35(61(37-21-25(63(44,45)46)13-17-31(37)56-3)38-22-26(64(47,48)49)14-18-32(38)57-4)41(29)60-42-30(43)10-8-12-36(42)62(39-23-27(65(50,51)52)15-19-33(39)58-5)40-24-28(66(53,54)55)16-20-34(40)59-6/h25-32H,5-24,49-52H2,1-4H3;7-24H,1-6H3,(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55).
What are the key properties of 3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate;[11,17,23-tris(azaniumyl)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]azanium?
3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate;[11,17,23-tris(azaniumyl)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]azanium has a molecular weight of 1784.09 g/mol, XLogP of 11.42, 34 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-bis(2-methoxy-5-sulfonatophenyl)phosphanyl-9,9-dimethylxanthen-4-yl]-(2-methoxy-5-sulfonatophenyl)phosphanyl]-4-methoxybenzenesulfonate;[11,17,23-tris(azaniumyl)-25,26,27,28-tetrapentoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]azanium is sourced from PubChem (CID 139254577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).