4,5,15,16-tetrakis(benzenesulfonyl)-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene

C44H26N4O8S4 — CID 58835712

IUPAC4,5,15,16-tetrakis(benzenesulfonyl)-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene
SMILESO=S(=O)(c1ccccc1)c1nc2c3cccc4c5nc(S(=O)(=O)c6ccccc6)c(S(=O)(=O)c6ccccc6)nc5c5cccc(c2nc1S(=O)(=O)c1ccccc1)c5c34
InChIInChI=1S/C44H26N4O8S4/c49-57(50,27-15-5-1-6-16-27)41-42(58(51,52)28-17-7-2-8-18-28)46-38-32-24-14-26-34-36(32)35-31(37(38)45-41)23-13-25-33(35)39-40(34)48-44(60(55,56)30-21-11-4-12-22-30)43(47-39)59(53,54)29-19-9-3-10-20-29/h1-26H
InChIKeyZMJOTYOPECHCQT-UHFFFAOYSA-N
MW866.98 g/mol
LogP7.80
Rot. Bonds8

About 4,5,15,16-tetrakis(benzenesulfonyl)-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene

4,5,15,16-tetrakis(benzenesulfonyl)-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene (PubChem CID 58835712) has the molecular formula C44H26N4O8S4 and a molecular weight of 866.98 g/mol. Its IUPAC name is 4,5,15,16-tetrakis(benzenesulfonyl)-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene.

Molecular Properties

Compound Name4,5,15,16-tetrakis(benzenesulfonyl)-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene
PubChem CID58835712
Molecular FormulaC44H26N4O8S4
Molecular Weight866.98 g/mol
Exact Mass866.06
IUPAC Name4,5,15,16-tetrakis(benzenesulfonyl)-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene
SMILESO=S(=O)(c1ccccc1)c1nc2c3cccc4c5nc(S(=O)(=O)c6ccccc6)c(S(=O)(=O)c6ccccc6)nc5c5cccc(c2nc1S(=O)(=O)c1ccccc1)c5c34
InChIInChI=1S/C44H26N4O8S4/c49-57(50,27-15-5-1-6-16-27)41-42(58(51,52)28-17-7-2-8-18-28)46-38-32-24-14-26-34-36(32)35-31(37(38)45-41)23-13-25-33(35)39-40(34)48-44(60(55,56)30-21-11-4-12-22-30)43(47-39)59(53,54)29-19-9-3-10-20-29/h1-26H
InChIKeyZMJOTYOPECHCQT-UHFFFAOYSA-N
XLogP7.80
TPSA188.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.98
LogP ≤ 57.80
H-Bond Donors ≤ 50
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'}

Analyze 4,5,15,16-tetrakis(benzenesulfonyl)-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,15,16-tetrakis(benzenesulfonyl)-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene?
The IUPAC name of 4,5,15,16-tetrakis(benzenesulfonyl)-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene (CID 58835712) is 4,5,15,16-tetrakis(benzenesulfonyl)-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene.
What is the SMILES notation for 4,5,15,16-tetrakis(benzenesulfonyl)-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene?
The canonical SMILES for 4,5,15,16-tetrakis(benzenesulfonyl)-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene is O=S(=O)(c1ccccc1)c1nc2c3cccc4c5nc(S(=O)(=O)c6ccccc6)c(S(=O)(=O)c6ccccc6)nc5c5cccc(c2nc1S(=O)(=O)c1ccccc1)c5c34.
What is the InChIKey of 4,5,15,16-tetrakis(benzenesulfonyl)-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene?
The InChIKey is ZMJOTYOPECHCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4O8S4/c49-57(50,27-15-5-1-6-16-27)41-42(58(51,52)28-17-7-2-8-18-28)46-38-32-24-14-26-34-36(32)35-31(37(38)45-41)23-13-25-33(35)39-40(34)48-44(60(55,56)30-21-11-4-12-22-30)43(47-39)59(53,54)29-19-9-3-10-20-29/h1-26H.
What are the key properties of 4,5,15,16-tetrakis(benzenesulfonyl)-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene?
4,5,15,16-tetrakis(benzenesulfonyl)-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene has a molecular weight of 866.98 g/mol, XLogP of 7.80, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,15,16-tetrakis(benzenesulfonyl)-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2(7),3,5,8(24),9,11,13(18),14,16,19,21-dodecaene is sourced from PubChem (CID 58835712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).