N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide

C27H13N7O2S5 — CID 164957410

IUPACN-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide
SMILES[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3c(s2)c2sc4cc(-c5sc(N=C(C#N)[N+]#[C-])cc5OC)sc4c2n3C)s1
InChIInChI=1S/C27H13N7O2S5/c1-30-18(10-28)32-20-7-13(35-4)24(40-20)15-6-12-23(37-15)27-22(34(12)3)26-17(39-27)9-16(38-26)25-14(36-5)8-21(41-25)33-19(11-29)31-2/h6-9H,3-5H3
InChIKeyYKHRANFSHYPKJF-UHFFFAOYSA-N
MW627.78 g/mol
LogP9.09
Rot. Bonds6

About N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide

N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide (PubChem CID 164957410) has the molecular formula C27H13N7O2S5 and a molecular weight of 627.78 g/mol. Its IUPAC name is N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide.

Molecular Properties

Compound NameN-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide
PubChem CID164957410
Molecular FormulaC27H13N7O2S5
Molecular Weight627.78 g/mol
Exact Mass626.97
IUPAC NameN-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide
SMILES[C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3c(s2)c2sc4cc(-c5sc(N=C(C#N)[N+]#[C-])cc5OC)sc4c2n3C)s1
InChIInChI=1S/C27H13N7O2S5/c1-30-18(10-28)32-20-7-13(35-4)24(40-20)15-6-12-23(37-15)27-22(34(12)3)26-17(39-27)9-16(38-26)25-14(36-5)8-21(41-25)33-19(11-29)31-2/h6-9H,3-5H3
InChIKeyYKHRANFSHYPKJF-UHFFFAOYSA-N
XLogP9.09
TPSA104.41 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.78
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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 N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide?
The IUPAC name of N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide (CID 164957410) is N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide.
What is the SMILES notation for N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide?
The canonical SMILES for N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide is [C-]#[N+]C(C#N)=Nc1cc(OC)c(-c2cc3c(s2)c2sc4cc(-c5sc(N=C(C#N)[N+]#[C-])cc5OC)sc4c2n3C)s1.
What is the InChIKey of N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide?
The InChIKey is YKHRANFSHYPKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H13N7O2S5/c1-30-18(10-28)32-20-7-13(35-4)24(40-20)15-6-12-23(37-15)27-22(34(12)3)26-17(39-27)9-16(38-26)25-14(36-5)8-21(41-25)33-19(11-29)31-2/h6-9H,3-5H3.
What are the key properties of N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide?
N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide has a molecular weight of 627.78 g/mol, XLogP of 9.09, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[5-[[cyano(isocyano)methylidene]amino]-3-methoxythiophen-2-yl]-14-methyl-3,7,10-trithia-14-azatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]-4-methoxythiophen-2-yl]-1-isocyanomethanimidoyl cyanide is sourced from PubChem (CID 164957410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).