(E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid

C73H61N5O6S2 — CID 102308983

IUPAC(E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(/C=C/c6sc(/C=C/c7sc(/C=C(\C#N)C(=O)O)c8c7OCCO8)c7c6OCCO7)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C73H61N5O6S2/c1-38-30-41(4)62(42(5)31-38)66-52-17-15-50(75-52)65(48-13-10-47(11-14-48)12-23-58-69-70(82-27-26-81-69)59(85-58)24-25-60-71-72(84-29-28-83-71)61(86-60)36-49(37-74)73(79)80)51-16-18-53(76-51)67(63-43(6)32-39(2)33-44(63)7)55-20-22-57(78-55)68(56-21-19-54(66)77-56)64-45(8)34-40(3)35-46(64)9/h10-25,30-36,75,78H,26-29H2,1-9H3,(H,79,80)/b23-12+,25-24+,49-36+,65-50-,65-51-,66-52+,66-54+,67-53+,67-55+,68-56+,68-57+
InChIKeyPMNJFCGGWBPCJB-SAIFDGKPSA-N
MW1168.45 g/mol
LogP18.10
Rot. Bonds10

About (E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid

(E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid (PubChem CID 102308983) has the molecular formula C73H61N5O6S2 and a molecular weight of 1168.45 g/mol. Its IUPAC name is (E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid
PubChem CID102308983
Molecular FormulaC73H61N5O6S2
Molecular Weight1168.45 g/mol
Exact Mass1167.41
IUPAC Name(E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid
SMILESCc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(/C=C/c6sc(/C=C/c7sc(/C=C(\C#N)C(=O)O)c8c7OCCO8)c7c6OCCO7)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
InChIInChI=1S/C73H61N5O6S2/c1-38-30-41(4)62(42(5)31-38)66-52-17-15-50(75-52)65(48-13-10-47(11-14-48)12-23-58-69-70(82-27-26-81-69)59(85-58)24-25-60-71-72(84-29-28-83-71)61(86-60)36-49(37-74)73(79)80)51-16-18-53(76-51)67(63-43(6)32-39(2)33-44(63)7)55-20-22-57(78-55)68(56-21-19-54(66)77-56)64-45(8)34-40(3)35-46(64)9/h10-25,30-36,75,78H,26-29H2,1-9H3,(H,79,80)/b23-12+,25-24+,49-36+,65-50-,65-51-,66-52+,66-54+,67-53+,67-55+,68-56+,68-57+
InChIKeyPMNJFCGGWBPCJB-SAIFDGKPSA-N
XLogP18.10
TPSA155.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001168.45
LogP ≤ 518.10
H-Bond Donors ≤ 53
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'}

Analyze (E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid with MolForge

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Related Compounds

(Z)-2-cyano-3-[4-[15-(4-methylthiophen-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid
CID 177405783
(Z)-2-cyano-3-[4-[15-[4-[15,16,24,25,33,34-hexakis[2,6-di(propan-2-yl)phenoxy]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]prop-2-enoic acid
CID 177444614
(Z)-2-cyano-3-[3-hexyl-5-[4-[4-hexyl-5-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoic acid
CID 177487030
5-[4-(2-pyridin-4-ylethynyl)phenyl]-10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin
CID 137254083
11,12-diphenyl-6,17-bis(2,4,6-trimethylphenyl)-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.17,10.113,16]tetracosa-1,3,5,7(23),8,10,12,14,16,18(21),19-undecaene
CID 177402176
5-(3,5-diethynylphenyl)-10,15,20-tris(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 11029253
10,20-bis(4-tert-butylphenyl)-15-(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-carbaldehyde
CID 135423412
4-[15-(1-methylimidazol-2-yl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]benzaldehyde
CID 136805827
3-[5,15-bis(2,4,6-trimethylphenyl)-22,24-dihydro-21H-corrin-10-yl]phenol
CID 11814204
(E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid
CID 155033037
S-[[4-[15-(4-iodophenyl)-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate
CID 136693237
S-[[4-[15-formyl-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]methyl] ethanethioate
CID 135489289

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid (CID 102308983) is (E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid is Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(/C=C/c6sc(/C=C/c7sc(/C=C(\C#N)C(=O)O)c8c7OCCO8)c7c6OCCO7)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.
What is the InChIKey of (E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid?
The InChIKey is PMNJFCGGWBPCJB-SAIFDGKPSA-N. The full InChI is InChI=1S/C73H61N5O6S2/c1-38-30-41(4)62(42(5)31-38)66-52-17-15-50(75-52)65(48-13-10-47(11-14-48)12-23-58-69-70(82-27-26-81-69)59(85-58)24-25-60-71-72(84-29-28-83-71)61(86-60)36-49(37-74)73(79)80)51-16-18-53(76-51)67(63-43(6)32-39(2)33-44(63)7)55-20-22-57(78-55)68(56-21-19-54(66)77-56)64-45(8)34-40(3)35-46(64)9/h10-25,30-36,75,78H,26-29H2,1-9H3,(H,79,80)/b23-12+,25-24+,49-36+,65-50-,65-51-,66-52+,66-54+,67-53+,67-55+,68-56+,68-57+.
What are the key properties of (E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid?
(E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid has a molecular weight of 1168.45 g/mol, XLogP of 18.10, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[7-[(E)-2-[7-[(E)-2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 102308983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).