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

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

tetrabenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate (PubChem CID 167051649) has the molecular formula C70H36N4O12S3 and a molecular weight of 1221.27 g/mol. Its IUPAC name is tetrabenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate.

Molecular Properties

Compound Name	tetrabenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
PubChem CID	167051649
Molecular Formula	C70H36N4O12S3
Molecular Weight	1221.27 g/mol
Exact Mass	1220.15
IUPAC Name	tetrabenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate
SMILES	N#Cc1cc2c(cc1C#N)C(=O)C(=CC1=Cc3sc4c5c(sc4c3C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)-c1sc(C=C3C(=O)c4cc(C#N)c(C#N)cc4C3=O)cc1C5(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C2=O
InChI	InChI=1S/C70H36N4O12S3/c71-29-41-21-47-48(22-42(41)30-72)58(76)51(57(47)75)25-45-26-54-55(69(45,65(79)83-33-37-13-5-1-6-14-37)66(80)84-34-38-15-7-2-8-16-38)62-64(88-54)56-63(89-62)61-53(28-46(87-61)27-52-59(77)49-23-43(31-73)44(32-74)24-50(49)60(52)78)70(56,67(81)85-35-39-17-9-3-10-18-39)68(82)86-36-40-19-11-4-12-20-40/h1-28H,33-36H2
InChIKey	IZLZCRSZLASRAL-UHFFFAOYSA-N
XLogP	11.85
TPSA	268.64 Å²
H-Bond Donors
H-Bond Acceptors	19
Rotatable Bonds	14
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.27
LogP ≤ 5	11.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate?

The IUPAC name of tetrabenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate (CID 167051649) is tetrabenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate?

The canonical SMILES for tetrabenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate is N#Cc1cc2c(cc1C#N)C(=O)C(=CC1=Cc3sc4c5c(sc4c3C1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)-c1sc(C=C3C(=O)c4cc(C#N)c(C#N)cc4C3=O)cc1C5(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C2=O.

What is the InChIKey of tetrabenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate?

The InChIKey is IZLZCRSZLASRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H36N4O12S3/c71-29-41-21-47-48(22-42(41)30-72)58(76)51(57(47)75)25-45-26-54-55(69(45,65(79)83-33-37-13-5-1-6-14-37)66(80)84-34-38-15-7-2-8-16-38)62-64(88-54)56-63(89-62)61-53(28-46(87-61)27-52-59(77)49-23-43(31-73)44(32-74)24-50(49)60(52)78)70(56,67(81)85-35-39-17-9-3-10-18-39)68(82)86-36-40-19-11-4-12-20-40/h1-28H,33-36H2.

What are the key properties of tetrabenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate?

tetrabenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate has a molecular weight of 1221.27 g/mol, XLogP of 11.85, 14 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 6,14-bis[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-7,7,17,17-tetracarboxylate is sourced from PubChem (CID 167051649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).