23-(4-cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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-trisulfonic acid

C35H27NO13S3 — CID 73352648

IUPAC23-(4-cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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-trisulfonic acid
SMILESN#Cc1ccc(-c2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)C3)cc1
InChIInChI=1S/C35H27NO13S3/c36-17-18-1-3-19(4-2-18)20-5-21-7-23-11-29(50(41,42)43)13-25(33(23)38)9-27-15-31(52(47,48)49)16-28(35(27)40)10-26-14-30(51(44,45)46)12-24(34(26)39)8-22(6-20)32(21)37/h1-6,11-16,37-40H,7-10H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKeyIYNWNVBNEOSFKJ-UHFFFAOYSA-N
MW765.80 g/mol
LogP4.46
Rot. Bonds4

About 23-(4-cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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-trisulfonic acid

23-(4-cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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-trisulfonic acid (PubChem CID 73352648) has the molecular formula C35H27NO13S3 and a molecular weight of 765.80 g/mol. Its IUPAC name is 23-(4-cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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-trisulfonic acid.

Molecular Properties

Compound Name23-(4-cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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-trisulfonic acid
PubChem CID73352648
Molecular FormulaC35H27NO13S3
Molecular Weight765.80 g/mol
Exact Mass765.06
IUPAC Name23-(4-cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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-trisulfonic acid
SMILESN#Cc1ccc(-c2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)C3)cc1
InChIInChI=1S/C35H27NO13S3/c36-17-18-1-3-19(4-2-18)20-5-21-7-23-11-29(50(41,42)43)13-25(33(23)38)9-27-15-31(52(47,48)49)16-28(35(27)40)10-26-14-30(51(44,45)46)12-24(34(26)39)8-22(6-20)32(21)37/h1-6,11-16,37-40H,7-10H2,(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKeyIYNWNVBNEOSFKJ-UHFFFAOYSA-N
XLogP4.46
TPSA267.82 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.80
LogP ≤ 54.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 23-(4-cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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-trisulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 23-(4-cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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-trisulfonic acid?
The IUPAC name of 23-(4-cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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-trisulfonic acid (CID 73352648) is 23-(4-cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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-trisulfonic acid.
What is the SMILES notation for 23-(4-cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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-trisulfonic acid?
The canonical SMILES for 23-(4-cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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-trisulfonic acid is N#Cc1ccc(-c2cc3c(O)c(c2)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)Cc2cc(S(=O)(=O)O)cc(c2O)C3)cc1.
What is the InChIKey of 23-(4-cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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-trisulfonic acid?
The InChIKey is IYNWNVBNEOSFKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27NO13S3/c36-17-18-1-3-19(4-2-18)20-5-21-7-23-11-29(50(41,42)43)13-25(33(23)38)9-27-15-31(52(47,48)49)16-28(35(27)40)10-26-14-30(51(44,45)46)12-24(34(26)39)8-22(6-20)32(21)37/h1-6,11-16,37-40H,7-10H2,(H,41,42,43)(H,44,45,46)(H,47,48,49).
What are the key properties of 23-(4-cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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-trisulfonic acid?
23-(4-cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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-trisulfonic acid has a molecular weight of 765.80 g/mol, XLogP of 4.46, 4 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 23-(4-cyanophenyl)-25,26,27,28-tetrahydroxypentacyclo[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-trisulfonic acid is sourced from PubChem (CID 73352648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).