10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide

C105H135I3N3O7S4Si2- — CID 158761657

IUPAC10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3cc4c(s3)-c3sc(C=O)cc3[Si]4(CCCCCC)CCCCCC)cc2)cc1.I[I-]I.[C-]#[N+]/C(=C\c1cc2c(s1)-c1sc(-c3ccc(N(c4ccc(OCCCCCC)cc4)c4ccc(OCCCCCC)cc4)cc3)cc1[Si]2(CCCCCC)CCCCCC)C(=O)O
InChIInChI=1S/C54H68N2O4S2Si.C51H67NO3S2Si.I3/c1-6-10-14-18-34-59-45-30-26-43(27-31-45)56(44-28-32-46(33-29-44)60-35-19-15-11-7-2)42-24-22-41(23-25-42)49-40-51-53(62-49)52-50(39-47(61-52)38-48(55-5)54(57)58)63(51,36-20-16-12-8-3)37-21-17-13-9-4;1-5-9-13-17-33-54-44-29-25-42(26-30-44)52(43-27-31-45(32-28-43)55-34-18-14-10-6-2)41-23-21-40(22-24-41)47-38-49-51(57-47)50-48(37-46(39-53)56-50)58(49,35-19-15-11-7-3)36-20-16-12-8-4;1-3-2/h22-33,38-40H,6-21,34-37H2,1-4H3,(H,57,58);21-32,37-39H,5-20,33-36H2,1-4H3;/q;;-1/b48-38-;;
InChIKeyMPPJDKSBCLYCPP-QVEDZBMGSA-N
MW2116.40 g/mol
LogP30.07
Rot. Bonds55

About 10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide

10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide (PubChem CID 158761657) has the molecular formula C105H135I3N3O7S4Si2- and a molecular weight of 2116.40 g/mol. Its IUPAC name is 10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide.

Molecular Properties

Compound Name10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide
PubChem CID158761657
Molecular FormulaC105H135I3N3O7S4Si2-
Molecular Weight2116.40 g/mol
Exact Mass2114.59
IUPAC Name10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3cc4c(s3)-c3sc(C=O)cc3[Si]4(CCCCCC)CCCCCC)cc2)cc1.I[I-]I.[C-]#[N+]/C(=C\c1cc2c(s1)-c1sc(-c3ccc(N(c4ccc(OCCCCCC)cc4)c4ccc(OCCCCCC)cc4)cc3)cc1[Si]2(CCCCCC)CCCCCC)C(=O)O
InChIInChI=1S/C54H68N2O4S2Si.C51H67NO3S2Si.I3/c1-6-10-14-18-34-59-45-30-26-43(27-31-45)56(44-28-32-46(33-29-44)60-35-19-15-11-7-2)42-24-22-41(23-25-42)49-40-51-53(62-49)52-50(39-47(61-52)38-48(55-5)54(57)58)63(51,36-20-16-12-8-3)37-21-17-13-9-4;1-5-9-13-17-33-54-44-29-25-42(26-30-44)52(43-27-31-45(32-28-43)55-34-18-14-10-6-2)41-23-21-40(22-24-41)47-38-49-51(57-47)50-48(37-46(39-53)56-50)58(49,35-19-15-11-7-3)36-20-16-12-8-4;1-3-2/h22-33,38-40H,6-21,34-37H2,1-4H3,(H,57,58);21-32,37-39H,5-20,33-36H2,1-4H3;/q;;-1/b48-38-;;
InChIKeyMPPJDKSBCLYCPP-QVEDZBMGSA-N
XLogP30.07
TPSA102.13 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds55
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002116.40
LogP ≤ 530.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide with MolForge

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Related Compounds

2-cyano-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,7λ4,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 123565024
(Z)-3-[7,7-dimethyl-10-[4-(N-(4-methylphenyl)anilino)phenyl]-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid
CID 159600266
(E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
CID 118283089
(Z)-3-[4-[4-[2,5-bis(2-ethylhexyl)-4-[5-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]thiophen-2-yl]-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]phenyl]-2-fluorophenyl]-2-isocyanoprop-2-enoic acid
CID 123680775
(Z)-2-isocyano-3-[5-[4-(N-[4-(N-phenylanilino)phenyl]anilino)phenyl]thiophen-2-yl]prop-2-enoic acid
CID 59685468
(Z)-3-[5-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]thieno[3,2-b]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 157247950
(E)-3-[3-(4-decoxyphenyl)-1-phenylpyrazol-4-yl]-2-isocyanoprop-2-enoic acid
CID 154601054
(Z)-2-cyano-3-[10-[7-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-2,1,3-benzoxadiazol-4-yl]-7,7-dioctyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]prop-2-enoic acid
CID 177464744
(Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 140738675
(Z)-2-isocyano-3-[4-[3-octyl-5-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]thiophen-2-yl]phenyl]prop-2-enoic acid;(Z)-2-isocyano-3-[4-[4-[4-octyl-5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-2,1,3-benzoxadiazol-7-yl]phenyl]prop-2-enoic acid
CID 162105402
10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;4-bromo-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 159516853
(Z)-3-[4-[1-hexyl-5-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]pyrrol-2-yl]phenyl]-2-isocyanoprop-2-enoic acid
CID 161190800

Frequently Asked Questions

What is the IUPAC name of 10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide?
The IUPAC name of 10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide (CID 158761657) is 10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide.
What is the SMILES notation for 10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide?
The canonical SMILES for 10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3cc4c(s3)-c3sc(C=O)cc3[Si]4(CCCCCC)CCCCCC)cc2)cc1.I[I-]I.[C-]#[N+]/C(=C\c1cc2c(s1)-c1sc(-c3ccc(N(c4ccc(OCCCCCC)cc4)c4ccc(OCCCCCC)cc4)cc3)cc1[Si]2(CCCCCC)CCCCCC)C(=O)O.
What is the InChIKey of 10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide?
The InChIKey is MPPJDKSBCLYCPP-QVEDZBMGSA-N. The full InChI is InChI=1S/C54H68N2O4S2Si.C51H67NO3S2Si.I3/c1-6-10-14-18-34-59-45-30-26-43(27-31-45)56(44-28-32-46(33-29-44)60-35-19-15-11-7-2)42-24-22-41(23-25-42)49-40-51-53(62-49)52-50(39-47(61-52)38-48(55-5)54(57)58)63(51,36-20-16-12-8-3)37-21-17-13-9-4;1-5-9-13-17-33-54-44-29-25-42(26-30-44)52(43-27-31-45(32-28-43)55-34-18-14-10-6-2)41-23-21-40(22-24-41)47-38-49-51(57-47)50-48(37-46(39-53)56-50)58(49,35-19-15-11-7-3)36-20-16-12-8-4;1-3-2/h22-33,38-40H,6-21,34-37H2,1-4H3,(H,57,58);21-32,37-39H,5-20,33-36H2,1-4H3;/q;;-1/b48-38-;;.
What are the key properties of 10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide?
10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide has a molecular weight of 2116.40 g/mol, XLogP of 30.07, 55 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7,7-dihexyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;triiodide is sourced from PubChem (CID 158761657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).