(E)-2-cyano-3-[5-[27-(9-phenylcarbazol-3-yl)-6,13,31,38-tetraoxa-23,26-dithiahexacyclo[16.12.8.05,30.014,19.020,24.025,29]octatriaconta-1(30),2,4,14,16,18,20(24),21,25(29),27-decaen-22-yl]thiophen-2-yl]prop-2-enoic acid

C58H48N2O6S3 — CID 102108378

IUPAC(E)-2-cyano-3-[5-[27-(9-phenylcarbazol-3-yl)-6,13,31,38-tetraoxa-23,26-dithiahexacyclo[16.12.8.05,30.014,19.020,24.025,29]octatriaconta-1(30),2,4,14,16,18,20(24),21,25(29),27-decaen-22-yl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2cc3c(s2)-c2sc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc2-c2c4cccc2OCCCCCCOc2cccc(c2-3)OCCCCCCO4)s1)C(=O)O
InChIInChI=1S/C58H48N2O6S3/c59-36-38(58(61)62)32-40-25-27-51(67-40)53-35-44-55-49-22-15-23-50(55)66-31-13-4-2-11-29-64-48-21-14-20-47(63-28-10-1-3-12-30-65-49)54(48)43-34-52(68-56(43)57(44)69-53)37-24-26-46-42(33-37)41-18-8-9-19-45(41)60(46)39-16-6-5-7-17-39/h5-9,14-27,32-35H,1-4,10-13,28-31H2,(H,61,62)/b38-32+
InChIKeyZOADHVARPIVJBY-WAQNPYFYSA-N
MW965.23 g/mol
LogP15.96
Rot. Bonds5

About (E)-2-cyano-3-[5-[27-(9-phenylcarbazol-3-yl)-6,13,31,38-tetraoxa-23,26-dithiahexacyclo[16.12.8.05,30.014,19.020,24.025,29]octatriaconta-1(30),2,4,14,16,18,20(24),21,25(29),27-decaen-22-yl]thiophen-2-yl]prop-2-enoic acid

(E)-2-cyano-3-[5-[27-(9-phenylcarbazol-3-yl)-6,13,31,38-tetraoxa-23,26-dithiahexacyclo[16.12.8.05,30.014,19.020,24.025,29]octatriaconta-1(30),2,4,14,16,18,20(24),21,25(29),27-decaen-22-yl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 102108378) has the molecular formula C58H48N2O6S3 and a molecular weight of 965.23 g/mol. Its IUPAC name is (E)-2-cyano-3-[5-[27-(9-phenylcarbazol-3-yl)-6,13,31,38-tetraoxa-23,26-dithiahexacyclo[16.12.8.05,30.014,19.020,24.025,29]octatriaconta-1(30),2,4,14,16,18,20(24),21,25(29),27-decaen-22-yl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[5-[27-(9-phenylcarbazol-3-yl)-6,13,31,38-tetraoxa-23,26-dithiahexacyclo[16.12.8.05,30.014,19.020,24.025,29]octatriaconta-1(30),2,4,14,16,18,20(24),21,25(29),27-decaen-22-yl]thiophen-2-yl]prop-2-enoic acid
PubChem CID102108378
Molecular FormulaC58H48N2O6S3
Molecular Weight965.23 g/mol
Exact Mass964.27
IUPAC Name(E)-2-cyano-3-[5-[27-(9-phenylcarbazol-3-yl)-6,13,31,38-tetraoxa-23,26-dithiahexacyclo[16.12.8.05,30.014,19.020,24.025,29]octatriaconta-1(30),2,4,14,16,18,20(24),21,25(29),27-decaen-22-yl]thiophen-2-yl]prop-2-enoic acid
SMILESN#C/C(=C\c1ccc(-c2cc3c(s2)-c2sc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc2-c2c4cccc2OCCCCCCOc2cccc(c2-3)OCCCCCCO4)s1)C(=O)O
InChIInChI=1S/C58H48N2O6S3/c59-36-38(58(61)62)32-40-25-27-51(67-40)53-35-44-55-49-22-15-23-50(55)66-31-13-4-2-11-29-64-48-21-14-20-47(63-28-10-1-3-12-30-65-49)54(48)43-34-52(68-56(43)57(44)69-53)37-24-26-46-42(33-37)41-18-8-9-19-45(41)60(46)39-16-6-5-7-17-39/h5-9,14-27,32-35H,1-4,10-13,28-31H2,(H,61,62)/b38-32+
InChIKeyZOADHVARPIVJBY-WAQNPYFYSA-N
XLogP15.96
TPSA102.94 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.23
LogP ≤ 515.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[5-[27-(9-phenylcarbazol-3-yl)-6,13,31,38-tetraoxa-23,26-dithiahexacyclo[16.12.8.05,30.014,19.020,24.025,29]octatriaconta-1(30),2,4,14,16,18,20(24),21,25(29),27-decaen-22-yl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[5-[27-(9-phenylcarbazol-3-yl)-6,13,31,38-tetraoxa-23,26-dithiahexacyclo[16.12.8.05,30.014,19.020,24.025,29]octatriaconta-1(30),2,4,14,16,18,20(24),21,25(29),27-decaen-22-yl]thiophen-2-yl]prop-2-enoic acid (CID 102108378) is (E)-2-cyano-3-[5-[27-(9-phenylcarbazol-3-yl)-6,13,31,38-tetraoxa-23,26-dithiahexacyclo[16.12.8.05,30.014,19.020,24.025,29]octatriaconta-1(30),2,4,14,16,18,20(24),21,25(29),27-decaen-22-yl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[5-[27-(9-phenylcarbazol-3-yl)-6,13,31,38-tetraoxa-23,26-dithiahexacyclo[16.12.8.05,30.014,19.020,24.025,29]octatriaconta-1(30),2,4,14,16,18,20(24),21,25(29),27-decaen-22-yl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[5-[27-(9-phenylcarbazol-3-yl)-6,13,31,38-tetraoxa-23,26-dithiahexacyclo[16.12.8.05,30.014,19.020,24.025,29]octatriaconta-1(30),2,4,14,16,18,20(24),21,25(29),27-decaen-22-yl]thiophen-2-yl]prop-2-enoic acid is N#C/C(=C\c1ccc(-c2cc3c(s2)-c2sc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc2-c2c4cccc2OCCCCCCOc2cccc(c2-3)OCCCCCCO4)s1)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[5-[27-(9-phenylcarbazol-3-yl)-6,13,31,38-tetraoxa-23,26-dithiahexacyclo[16.12.8.05,30.014,19.020,24.025,29]octatriaconta-1(30),2,4,14,16,18,20(24),21,25(29),27-decaen-22-yl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is ZOADHVARPIVJBY-WAQNPYFYSA-N. The full InChI is InChI=1S/C58H48N2O6S3/c59-36-38(58(61)62)32-40-25-27-51(67-40)53-35-44-55-49-22-15-23-50(55)66-31-13-4-2-11-29-64-48-21-14-20-47(63-28-10-1-3-12-30-65-49)54(48)43-34-52(68-56(43)57(44)69-53)37-24-26-46-42(33-37)41-18-8-9-19-45(41)60(46)39-16-6-5-7-17-39/h5-9,14-27,32-35H,1-4,10-13,28-31H2,(H,61,62)/b38-32+.
What are the key properties of (E)-2-cyano-3-[5-[27-(9-phenylcarbazol-3-yl)-6,13,31,38-tetraoxa-23,26-dithiahexacyclo[16.12.8.05,30.014,19.020,24.025,29]octatriaconta-1(30),2,4,14,16,18,20(24),21,25(29),27-decaen-22-yl]thiophen-2-yl]prop-2-enoic acid?
(E)-2-cyano-3-[5-[27-(9-phenylcarbazol-3-yl)-6,13,31,38-tetraoxa-23,26-dithiahexacyclo[16.12.8.05,30.014,19.020,24.025,29]octatriaconta-1(30),2,4,14,16,18,20(24),21,25(29),27-decaen-22-yl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 965.23 g/mol, XLogP of 15.96, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[5-[27-(9-phenylcarbazol-3-yl)-6,13,31,38-tetraoxa-23,26-dithiahexacyclo[16.12.8.05,30.014,19.020,24.025,29]octatriaconta-1(30),2,4,14,16,18,20(24),21,25(29),27-decaen-22-yl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 102108378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).