2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile

C38H30N8O4S4 — CID 164958617

IUPAC2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile
SMILES[C-]#[N+]C(=Nc1cc(OCCC)c(-c2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OCCC)nc2OC4(C)C)s1)[N+]#[C-]
InChIInChI=1S/C38H30N8O4S4/c1-9-11-47-24-15-26(43-19(17-39)18-40)51-30(24)34-45-32-28(53-34)20-13-23-21(14-22(20)37(3,4)49-32)29-33(50-38(23,5)6)46-35(54-29)31-25(48-12-10-2)16-27(52-31)44-36(41-7)42-8/h13-16H,9-12H2,1-6H3
InChIKeyWJKFLHNWCOOUPM-UHFFFAOYSA-N
MW790.98 g/mol
LogP11.17
Rot. Bonds10

About 2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile

2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile (PubChem CID 164958617) has the molecular formula C38H30N8O4S4 and a molecular weight of 790.98 g/mol. Its IUPAC name is 2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile.

Molecular Properties

Compound Name2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile
PubChem CID164958617
Molecular FormulaC38H30N8O4S4
Molecular Weight790.98 g/mol
Exact Mass790.13
IUPAC Name2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile
SMILES[C-]#[N+]C(=Nc1cc(OCCC)c(-c2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OCCC)nc2OC4(C)C)s1)[N+]#[C-]
InChIInChI=1S/C38H30N8O4S4/c1-9-11-47-24-15-26(43-19(17-39)18-40)51-30(24)34-45-32-28(53-34)20-13-23-21(14-22(20)37(3,4)49-32)29-33(50-38(23,5)6)46-35(54-29)31-25(48-12-10-2)16-27(52-31)44-36(41-7)42-8/h13-16H,9-12H2,1-6H3
InChIKeyWJKFLHNWCOOUPM-UHFFFAOYSA-N
XLogP11.17
TPSA143.72 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.98
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile?
The IUPAC name of 2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile (CID 164958617) is 2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile.
What is the SMILES notation for 2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile?
The canonical SMILES for 2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile is [C-]#[N+]C(=Nc1cc(OCCC)c(-c2nc3c(s2)-c2cc4c(cc2C(C)(C)O3)-c2sc(-c3sc(N=C(C#N)C#N)cc3OCCC)nc2OC4(C)C)s1)[N+]#[C-].
What is the InChIKey of 2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile?
The InChIKey is WJKFLHNWCOOUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N8O4S4/c1-9-11-47-24-15-26(43-19(17-39)18-40)51-30(24)34-45-32-28(53-34)20-13-23-21(14-22(20)37(3,4)49-32)29-33(50-38(23,5)6)46-35(54-29)31-25(48-12-10-2)16-27(52-31)44-36(41-7)42-8/h13-16H,9-12H2,1-6H3.
What are the key properties of 2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile?
2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile has a molecular weight of 790.98 g/mol, XLogP of 11.17, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[16-[5-(diisocyanomethylideneamino)-3-propoxythiophen-2-yl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile is sourced from PubChem (CID 164958617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).