(Z)-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile;5,11-dibutyl-3,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole;(Z)-3-[5-[5-[5,11-dibutyl-3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile

C100H91B2BrN10O4S6 — CID 160687909

IUPAC(Z)-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile;5,11-dibutyl-3,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole;(Z)-3-[5-[5-[5,11-dibutyl-3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
SMILESCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2cc3c(cc21)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1n3CCCC.[C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc(-c3ccc4c5cc6c(cc5n(CCCC)c4c3)c3ccc(-c4ccc(-c5ccc(/C=C(/C#N)[N+]#[C-])s5)s4)cc3n6CCCC)s2)s1.[C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc(Br)s2)s1
InChIInChI=1S/C50H36N6S4.C38H50B2N2O4.C12H5BrN2S2/c1-5-7-21-55-41-23-31(45-17-19-49(59-45)47-15-11-35(57-47)25-33(29-51)53-3)9-13-37(41)39-28-44-40(27-43(39)55)38-14-10-32(24-42(38)56(44)22-8-6-2)46-18-20-50(60-46)48-16-12-36(58-48)26-34(30-52)54-4;1-11-13-19-41-31-21-25(39-43-35(3,4)36(5,6)44-39)15-17-27(31)29-24-34-30(23-33(29)41)28-18-16-26(22-32(28)42(34)20-14-12-2)40-45-37(7,8)38(9,10)46-40;1-15-8(7-14)6-9-2-3-10(16-9)11-4-5-12(13)17-11/h9-20,23-28H,5-8,21-22H2,1-2H3;15-18,21-24H,11-14,19-20H2,1-10H3;2-6H/b33-25-,34-26-;;8-6-
InChIKeyROZYRHSTTCWFEM-HBXSOFLTSA-N
MW1790.82 g/mol
LogP29.11
Rot. Bonds22

About (Z)-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile;5,11-dibutyl-3,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole;(Z)-3-[5-[5-[5,11-dibutyl-3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile

(Z)-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile;5,11-dibutyl-3,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole;(Z)-3-[5-[5-[5,11-dibutyl-3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (PubChem CID 160687909) has the molecular formula C100H91B2BrN10O4S6 and a molecular weight of 1790.82 g/mol. Its IUPAC name is (Z)-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile;5,11-dibutyl-3,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole;(Z)-3-[5-[5-[5,11-dibutyl-3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile;5,11-dibutyl-3,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole;(Z)-3-[5-[5-[5,11-dibutyl-3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
PubChem CID160687909
Molecular FormulaC100H91B2BrN10O4S6
Molecular Weight1790.82 g/mol
Exact Mass1788.49
IUPAC Name(Z)-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile;5,11-dibutyl-3,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole;(Z)-3-[5-[5-[5,11-dibutyl-3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile
SMILESCCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2cc3c(cc21)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1n3CCCC.[C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc(-c3ccc4c5cc6c(cc5n(CCCC)c4c3)c3ccc(-c4ccc(-c5ccc(/C=C(/C#N)[N+]#[C-])s5)s4)cc3n6CCCC)s2)s1.[C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc(Br)s2)s1
InChIInChI=1S/C50H36N6S4.C38H50B2N2O4.C12H5BrN2S2/c1-5-7-21-55-41-23-31(45-17-19-49(59-45)47-15-11-35(57-47)25-33(29-51)53-3)9-13-37(41)39-28-44-40(27-43(39)55)38-14-10-32(24-42(38)56(44)22-8-6-2)46-18-20-50(60-46)48-16-12-36(58-48)26-34(30-52)54-4;1-11-13-19-41-31-21-25(39-43-35(3,4)36(5,6)44-39)15-17-27(31)29-24-34-30(23-33(29)41)28-18-16-26(22-32(28)42(34)20-14-12-2)40-45-37(7,8)38(9,10)46-40;1-15-8(7-14)6-9-2-3-10(16-9)11-4-5-12(13)17-11/h9-20,23-28H,5-8,21-22H2,1-2H3;15-18,21-24H,11-14,19-20H2,1-10H3;2-6H/b33-25-,34-26-;;8-6-
InChIKeyROZYRHSTTCWFEM-HBXSOFLTSA-N
XLogP29.11
TPSA141.09 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001790.82
LogP ≤ 529.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (Z)-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile;5,11-dibutyl-3,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole;(Z)-3-[5-[5-[5,11-dibutyl-3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile;5,11-dibutyl-3,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole;(Z)-3-[5-[5-[5,11-dibutyl-3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The IUPAC name of (Z)-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile;5,11-dibutyl-3,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole;(Z)-3-[5-[5-[5,11-dibutyl-3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile (CID 160687909) is (Z)-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile;5,11-dibutyl-3,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole;(Z)-3-[5-[5-[5,11-dibutyl-3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile;5,11-dibutyl-3,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole;(Z)-3-[5-[5-[5,11-dibutyl-3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The canonical SMILES for (Z)-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile;5,11-dibutyl-3,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole;(Z)-3-[5-[5-[5,11-dibutyl-3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile is CCCCn1c2cc(B3OC(C)(C)C(C)(C)O3)ccc2c2cc3c(cc21)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1n3CCCC.[C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc(-c3ccc4c5cc6c(cc5n(CCCC)c4c3)c3ccc(-c4ccc(-c5ccc(/C=C(/C#N)[N+]#[C-])s5)s4)cc3n6CCCC)s2)s1.[C-]#[N+]/C(C#N)=C\c1ccc(-c2ccc(Br)s2)s1.
What is the InChIKey of (Z)-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile;5,11-dibutyl-3,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole;(Z)-3-[5-[5-[5,11-dibutyl-3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
The InChIKey is ROZYRHSTTCWFEM-HBXSOFLTSA-N. The full InChI is InChI=1S/C50H36N6S4.C38H50B2N2O4.C12H5BrN2S2/c1-5-7-21-55-41-23-31(45-17-19-49(59-45)47-15-11-35(57-47)25-33(29-51)53-3)9-13-37(41)39-28-44-40(27-43(39)55)38-14-10-32(24-42(38)56(44)22-8-6-2)46-18-20-50(60-46)48-16-12-36(58-48)26-34(30-52)54-4;1-11-13-19-41-31-21-25(39-43-35(3,4)36(5,6)44-39)15-17-27(31)29-24-34-30(23-33(29)41)28-18-16-26(22-32(28)42(34)20-14-12-2)40-45-37(7,8)38(9,10)46-40;1-15-8(7-14)6-9-2-3-10(16-9)11-4-5-12(13)17-11/h9-20,23-28H,5-8,21-22H2,1-2H3;15-18,21-24H,11-14,19-20H2,1-10H3;2-6H/b33-25-,34-26-;;8-6-.
What are the key properties of (Z)-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile;5,11-dibutyl-3,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole;(Z)-3-[5-[5-[5,11-dibutyl-3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile?
(Z)-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile;5,11-dibutyl-3,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole;(Z)-3-[5-[5-[5,11-dibutyl-3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile has a molecular weight of 1790.82 g/mol, XLogP of 29.11, 22 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2-isocyanoprop-2-enenitrile;5,11-dibutyl-3,9-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indolo[3,2-b]carbazole;(Z)-3-[5-[5-[5,11-dibutyl-3-[5-[5-[(Z)-2-cyano-2-isocyanoethenyl]thiophen-2-yl]thiophen-2-yl]indolo[3,2-b]carbazol-9-yl]thiophen-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enenitrile is sourced from PubChem (CID 160687909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).