4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid

C72H58N2O16S4 — CID 170030844

IUPAC4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(-c5ccc(S(=O)(=O)O)cc5-c5ccc(S(=O)(=O)O)cc5)cc5c6c(ccc(c7c(-c8ccc(S(=O)(=O)O)cc8-c8ccc(S(=O)(=O)O)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
InChIInChI=1S/C72H58N2O16S4/c1-35(2)45-11-9-12-46(36(3)4)67(45)73-69(75)53-29-27-51-62-58(50-26-24-44(94(88,89)90)32-56(50)40-17-21-42(22-18-40)92(82,83)84)34-60-64-54(70(76)74(72(60)78)68-47(37(5)6)13-10-14-48(68)38(7)8)30-28-52(66(62)64)61-57(33-59(71(73)77)63(53)65(51)61)49-25-23-43(93(85,86)87)31-55(49)39-15-19-41(20-16-39)91(79,80)81/h9-38H,1-8H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)
InChIKeyVWFVXBPDUBQARB-UHFFFAOYSA-N
MW1335.52 g/mol
LogP15.49
Rot. Bonds14

About 4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid

4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid (PubChem CID 170030844) has the molecular formula C72H58N2O16S4 and a molecular weight of 1335.52 g/mol. Its IUPAC name is 4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid.

Molecular Properties

Compound Name4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid
PubChem CID170030844
Molecular FormulaC72H58N2O16S4
Molecular Weight1335.52 g/mol
Exact Mass1334.27
IUPAC Name4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(-c5ccc(S(=O)(=O)O)cc5-c5ccc(S(=O)(=O)O)cc5)cc5c6c(ccc(c7c(-c8ccc(S(=O)(=O)O)cc8-c8ccc(S(=O)(=O)O)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O
InChIInChI=1S/C72H58N2O16S4/c1-35(2)45-11-9-12-46(36(3)4)67(45)73-69(75)53-29-27-51-62-58(50-26-24-44(94(88,89)90)32-56(50)40-17-21-42(22-18-40)92(82,83)84)34-60-64-54(70(76)74(72(60)78)68-47(37(5)6)13-10-14-48(68)38(7)8)30-28-52(66(62)64)61-57(33-59(71(73)77)63(53)65(51)61)49-25-23-43(93(85,86)87)31-55(49)39-15-19-41(20-16-39)91(79,80)81/h9-38H,1-8H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90)
InChIKeyVWFVXBPDUBQARB-UHFFFAOYSA-N
XLogP15.49
TPSA292.24 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.52
LogP ≤ 515.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', '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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid?
The IUPAC name of 4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid (CID 170030844) is 4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid.
What is the SMILES notation for 4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid?
The canonical SMILES for 4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid is CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc3c4c(-c5ccc(S(=O)(=O)O)cc5-c5ccc(S(=O)(=O)O)cc5)cc5c6c(ccc(c7c(-c8ccc(S(=O)(=O)O)cc8-c8ccc(S(=O)(=O)O)cc8)cc(c2c37)C1=O)c64)C(=O)N(c1c(C(C)C)cccc1C(C)C)C5=O.
What is the InChIKey of 4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid?
The InChIKey is VWFVXBPDUBQARB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58N2O16S4/c1-35(2)45-11-9-12-46(36(3)4)67(45)73-69(75)53-29-27-51-62-58(50-26-24-44(94(88,89)90)32-56(50)40-17-21-42(22-18-40)92(82,83)84)34-60-64-54(70(76)74(72(60)78)68-47(37(5)6)13-10-14-48(68)38(7)8)30-28-52(66(62)64)61-57(33-59(71(73)77)63(53)65(51)61)49-25-23-43(93(85,86)87)31-55(49)39-15-19-41(20-16-39)91(79,80)81/h9-38H,1-8H3,(H,79,80,81)(H,82,83,84)(H,85,86,87)(H,88,89,90).
What are the key properties of 4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid?
4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid has a molecular weight of 1335.52 g/mol, XLogP of 15.49, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,18-bis[2,6-di(propan-2-yl)phenyl]-6,8,17,19-tetraoxo-22-[4-sulfo-2-(4-sulfophenyl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]-3-(4-sulfophenyl)benzenesulfonic acid is sourced from PubChem (CID 170030844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).