2-[[3,17-bis(2-methylbutyl)-14-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione

C42H36N2O3S3 — CID 167060020

IUPAC2-[[3,17-bis(2-methylbutyl)-14-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione
SMILESCCC(C)Cn1c2cc(C=C3C(=O)c4ccccc4C3=O)sc2c2sc3c4sc(/C=C5\Cc6ccccc6C5=O)cc4n(CC(C)CC)c3c21
InChIInChI=1S/C42H36N2O3S3/c1-5-22(3)20-43-32-18-26(16-25-15-24-11-7-8-12-28(24)36(25)45)48-39(32)41-34(43)35-42(50-41)40-33(44(35)21-23(4)6-2)19-27(49-40)17-31-37(46)29-13-9-10-14-30(29)38(31)47/h7-14,16-19,22-23H,5-6,15,20-21H2,1-4H3/b25-16+
InChIKeyIHMVRKYTXISGNV-PCLIKHOPSA-N
MW712.96 g/mol
LogP11.46
Rot. Bonds8

About 2-[[3,17-bis(2-methylbutyl)-14-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione

2-[[3,17-bis(2-methylbutyl)-14-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione (PubChem CID 167060020) has the molecular formula C42H36N2O3S3 and a molecular weight of 712.96 g/mol. Its IUPAC name is 2-[[3,17-bis(2-methylbutyl)-14-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[3,17-bis(2-methylbutyl)-14-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione
PubChem CID167060020
Molecular FormulaC42H36N2O3S3
Molecular Weight712.96 g/mol
Exact Mass712.19
IUPAC Name2-[[3,17-bis(2-methylbutyl)-14-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione
SMILESCCC(C)Cn1c2cc(C=C3C(=O)c4ccccc4C3=O)sc2c2sc3c4sc(/C=C5\Cc6ccccc6C5=O)cc4n(CC(C)CC)c3c21
InChIInChI=1S/C42H36N2O3S3/c1-5-22(3)20-43-32-18-26(16-25-15-24-11-7-8-12-28(24)36(25)45)48-39(32)41-34(43)35-42(50-41)40-33(44(35)21-23(4)6-2)19-27(49-40)17-31-37(46)29-13-9-10-14-30(29)38(31)47/h7-14,16-19,22-23H,5-6,15,20-21H2,1-4H3/b25-16+
InChIKeyIHMVRKYTXISGNV-PCLIKHOPSA-N
XLogP11.46
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.96
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[[3,17-bis(2-methylbutyl)-14-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,17-bis(2-methylbutyl)-14-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[3,17-bis(2-methylbutyl)-14-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione (CID 167060020) is 2-[[3,17-bis(2-methylbutyl)-14-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[3,17-bis(2-methylbutyl)-14-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[3,17-bis(2-methylbutyl)-14-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione is CCC(C)Cn1c2cc(C=C3C(=O)c4ccccc4C3=O)sc2c2sc3c4sc(/C=C5\Cc6ccccc6C5=O)cc4n(CC(C)CC)c3c21.
What is the InChIKey of 2-[[3,17-bis(2-methylbutyl)-14-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione?
The InChIKey is IHMVRKYTXISGNV-PCLIKHOPSA-N. The full InChI is InChI=1S/C42H36N2O3S3/c1-5-22(3)20-43-32-18-26(16-25-15-24-11-7-8-12-28(24)36(25)45)48-39(32)41-34(43)35-42(50-41)40-33(44(35)21-23(4)6-2)19-27(49-40)17-31-37(46)29-13-9-10-14-30(29)38(31)47/h7-14,16-19,22-23H,5-6,15,20-21H2,1-4H3/b25-16+.
What are the key properties of 2-[[3,17-bis(2-methylbutyl)-14-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione?
2-[[3,17-bis(2-methylbutyl)-14-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione has a molecular weight of 712.96 g/mol, XLogP of 11.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,17-bis(2-methylbutyl)-14-[(E)-(3-oxo-1H-inden-2-ylidene)methyl]-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 167060020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).