7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-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-decaene-11,22-disulfonic acid

C36H16Br2N2O10S2 — CID 102031951

IUPAC7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-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-decaene-11,22-disulfonic acid
SMILESO=C1c2ccc3c4c(S(=O)(=O)O)cc5c6c(ccc(c7c(S(=O)(=O)O)cc(c2c37)C(=O)N1c1ccc(Br)cc1)c64)C(=O)N(c1ccc(Br)cc1)C5=O
InChIInChI=1S/C36H16Br2N2O10S2/c37-15-1-5-17(6-2-15)39-33(41)21-11-9-19-30-26(52(48,49)50)14-24-28-22(34(42)40(36(24)44)18-7-3-16(38)4-8-18)12-10-20(32(28)30)29-25(51(45,46)47)13-23(35(39)43)27(21)31(19)29/h1-14H,(H,45,46,47)(H,48,49,50)
InChIKeyCRSOCDHTOMWDGB-UHFFFAOYSA-N
MW860.47 g/mol
LogP7.36
Rot. Bonds4

About 7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-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-decaene-11,22-disulfonic acid

7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-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-decaene-11,22-disulfonic acid (PubChem CID 102031951) has the molecular formula C36H16Br2N2O10S2 and a molecular weight of 860.47 g/mol. Its IUPAC name is 7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-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-decaene-11,22-disulfonic acid.

Molecular Properties

Compound Name7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-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-decaene-11,22-disulfonic acid
PubChem CID102031951
Molecular FormulaC36H16Br2N2O10S2
Molecular Weight860.47 g/mol
Exact Mass857.86
IUPAC Name7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-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-decaene-11,22-disulfonic acid
SMILESO=C1c2ccc3c4c(S(=O)(=O)O)cc5c6c(ccc(c7c(S(=O)(=O)O)cc(c2c37)C(=O)N1c1ccc(Br)cc1)c64)C(=O)N(c1ccc(Br)cc1)C5=O
InChIInChI=1S/C36H16Br2N2O10S2/c37-15-1-5-17(6-2-15)39-33(41)21-11-9-19-30-26(52(48,49)50)14-24-28-22(34(42)40(36(24)44)18-7-3-16(38)4-8-18)12-10-20(32(28)30)29-25(51(45,46)47)13-23(35(39)43)27(21)31(19)29/h1-14H,(H,45,46,47)(H,48,49,50)
InChIKeyCRSOCDHTOMWDGB-UHFFFAOYSA-N
XLogP7.36
TPSA183.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.47
LogP ≤ 57.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze 7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-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-decaene-11,22-disulfonic acid with MolForge

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Related Compounds

6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-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-decaene-11,22-disulfonic acid
CID 102031955
2-(4-bromophenyl)-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11596714
6,13-bis(4-hydroxyphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 1102901
4-[5,7,12,14-tetraoxo-13-(4-sulfonatophenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]benzenesulfonate
CID 132504062
11,22-dibromo-7,18-bis(4-hexylphenyl)-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-decaene-6,8,17,19-tetrone
CID 118879624
[4-[13-(4-acetyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] acetate
CID 4064457
4-(1,3-dioxoisoindol-2-yl)-2-methylbenzenesulfonic acid
CID 168511809
6,8,17,19-tetraoxo-22-(trioxidanylsulfanyl)-7,18-dioxaheptacyclo[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-decaene-11-sulfonic acid
CID 59687831
3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide)
CID 91228042
[4-[13-(4-boronophenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl]boronic acid
CID 66806890
7,18-bis[4-(dimethylamino)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 58203057
7,18-bis(4-phenoxyphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 102222084

Frequently Asked Questions

What is the IUPAC name of 7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-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-decaene-11,22-disulfonic acid?
The IUPAC name of 7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-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-decaene-11,22-disulfonic acid (CID 102031951) is 7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-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-decaene-11,22-disulfonic acid.
What is the SMILES notation for 7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-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-decaene-11,22-disulfonic acid?
The canonical SMILES for 7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-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-decaene-11,22-disulfonic acid is O=C1c2ccc3c4c(S(=O)(=O)O)cc5c6c(ccc(c7c(S(=O)(=O)O)cc(c2c37)C(=O)N1c1ccc(Br)cc1)c64)C(=O)N(c1ccc(Br)cc1)C5=O.
What is the InChIKey of 7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-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-decaene-11,22-disulfonic acid?
The InChIKey is CRSOCDHTOMWDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H16Br2N2O10S2/c37-15-1-5-17(6-2-15)39-33(41)21-11-9-19-30-26(52(48,49)50)14-24-28-22(34(42)40(36(24)44)18-7-3-16(38)4-8-18)12-10-20(32(28)30)29-25(51(45,46)47)13-23(35(39)43)27(21)31(19)29/h1-14H,(H,45,46,47)(H,48,49,50).
What are the key properties of 7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-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-decaene-11,22-disulfonic acid?
7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-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-decaene-11,22-disulfonic acid has a molecular weight of 860.47 g/mol, XLogP of 7.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-bis(4-bromophenyl)-6,8,17,19-tetraoxo-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-decaene-11,22-disulfonic acid is sourced from PubChem (CID 102031951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).