benzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate

C44H15N5O6S4 — CID 167051577

IUPACbenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate
SMILESN#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3sc4c5sc6cc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)sc6c5n(C(=O)OCc5ccccc5)c4c3s1)C2=O
InChIInChI=1S/C44H15N5O6S4/c45-14-20-6-26-27(7-21(20)15-46)37(51)30(36(26)50)10-24-12-32-40(56-24)34-42(58-32)43-35(49(34)44(54)55-18-19-4-2-1-3-5-19)41-33(59-43)13-25(57-41)11-31-38(52)28-8-22(16-47)23(17-48)9-29(28)39(31)53/h1-13H,18H2
InChIKeyXIYVYQCMUDCXPH-UHFFFAOYSA-N
MW837.90 g/mol
LogP9.94
Rot. Bonds4

About benzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate

benzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate (PubChem CID 167051577) has the molecular formula C44H15N5O6S4 and a molecular weight of 837.90 g/mol. Its IUPAC name is benzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate.

Molecular Properties

Compound Namebenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate
PubChem CID167051577
Molecular FormulaC44H15N5O6S4
Molecular Weight837.90 g/mol
Exact Mass836.99
IUPAC Namebenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate
SMILESN#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3sc4c5sc6cc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)sc6c5n(C(=O)OCc5ccccc5)c4c3s1)C2=O
InChIInChI=1S/C44H15N5O6S4/c45-14-20-6-26-27(7-21(20)15-46)37(51)30(36(26)50)10-24-12-32-40(56-24)34-42(58-32)43-35(49(34)44(54)55-18-19-4-2-1-3-5-19)41-33(59-43)13-25(57-41)11-31-38(52)28-8-22(16-47)23(17-48)9-29(28)39(31)53/h1-13H,18H2
InChIKeyXIYVYQCMUDCXPH-UHFFFAOYSA-N
XLogP9.94
TPSA194.67 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.90
LogP ≤ 59.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze benzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate?
The IUPAC name of benzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate (CID 167051577) is benzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate.
What is the SMILES notation for benzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate?
The canonical SMILES for benzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate is N#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3sc4c5sc6cc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)sc6c5n(C(=O)OCc5ccccc5)c4c3s1)C2=O.
What is the InChIKey of benzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate?
The InChIKey is XIYVYQCMUDCXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H15N5O6S4/c45-14-20-6-26-27(7-21(20)15-46)37(51)30(36(26)50)10-24-12-32-40(56-24)34-42(58-32)43-35(49(34)44(54)55-18-19-4-2-1-3-5-19)41-33(59-43)13-25(57-41)11-31-38(52)28-8-22(16-47)23(17-48)9-29(28)39(31)53/h1-13H,18H2.
What are the key properties of benzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate?
benzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate has a molecular weight of 837.90 g/mol, XLogP of 9.94, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-10-carboxylate is sourced from PubChem (CID 167051577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).