5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

C29H17NO4S2 — CID 176682277

IUPAC5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc3sc4c(c5cccc6ccc7c8ccccc8n4c7c65)c3s2)C(=O)O1
InChIInChI=1S/C29H17NO4S2/c1-29(2)33-27(31)19(28(32)34-29)12-15-13-21-25(35-15)23-18-8-5-6-14-10-11-17-16-7-3-4-9-20(16)30(26(23)36-21)24(17)22(14)18/h3-13H,1-2H3
InChIKeyBLIVHAVTUMVPRS-UHFFFAOYSA-N
MW507.59 g/mol
LogP7.49
Rot. Bonds1

About 5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 176682277) has the molecular formula C29H17NO4S2 and a molecular weight of 507.59 g/mol. Its IUPAC name is 5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID176682277
Molecular FormulaC29H17NO4S2
Molecular Weight507.59 g/mol
Exact Mass507.06
IUPAC Name5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC1(C)OC(=O)C(=Cc2cc3sc4c(c5cccc6ccc7c8ccccc8n4c7c65)c3s2)C(=O)O1
InChIInChI=1S/C29H17NO4S2/c1-29(2)33-27(31)19(28(32)34-29)12-15-13-21-25(35-15)23-18-8-5-6-14-10-11-17-16-7-3-4-9-20(16)30(26(23)36-21)24(17)22(14)18/h3-13H,1-2H3
InChIKeyBLIVHAVTUMVPRS-UHFFFAOYSA-N
XLogP7.49
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

4-carbazol-9-yl-5-phenyl-3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaene
CID 176682161
2-[3,5,5-trimethyl-4-[(E)-2-(3-thia-1-azahexacyclo[9.9.2.02,6.07,22.014,21.015,20]docosa-2(6),4,7,9,11(22),12,14(21),15,17,19-decaen-4-yl)ethenyl]furan-2-ylidene]propanedinitrile
CID 176682213
10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene
CID 167072125
ethane;7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene
CID 164528071
1-azahexacyclo[10.9.1.113,17.02,7.08,22.021,23]tricosa-2,4,6,8(22),9,11,13,15,17(23),18,20-undecaene;ethane
CID 167576917
2-(1-azahexacyclo[10.9.2.02,7.08,23.015,22.016,21]tricosa-2,4,6,8,10,12(23),13,15(22),16(21),17,19-undecaen-18-yl)-4-dibenzofuran-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 154936937
7,10,13,20-tetrazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene
CID 164528072
10,20-diazadecacyclo[18.13.2.13,10.02,19.04,9.011,16.021,26.027,35.030,34.017,36]hexatriaconta-1(33),2(19),3(36),4(9),5,7,11(16),12,14,17,21,23,25,27(35),28,30(34),31-heptadecaene-7,13-dicarbonitrile
CID 164528744
25,25,32-trimethyl-15-thia-17,32-diazanonacyclo[15.13.1.13,30.02,7.08,16.09,14.018,26.019,24.027,31]dotriaconta-1(30),2(7),3,5,8(16),9,11,13,18(26),19,21,23,27(31),28-tetradecaene
CID 174282731
1,5,28-triazaundecacyclo[19.17.3.02,14.04,12.06,11.015,39.018,40.022,27.028,41.029,38.031,36]hentetraconta-2(14),3,6,8,10,12,15(39),16,18(40),19,21(41),22,24,26,29,31,33,35,37-nonadecaene
CID 154967815
10-phenyl-1,10-diazaoctacyclo[16.10.2.02,14.03,11.04,9.015,29.022,30.023,28]triaconta-2(14),3(11),4,6,8,12,15(29),16,18(30),19,21,23,25,27-tetradecaene
CID 171084604
CID 176682168
CID 176682168

Frequently Asked Questions

What is the IUPAC name of 5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 176682277) is 5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC1(C)OC(=O)C(=Cc2cc3sc4c(c5cccc6ccc7c8ccccc8n4c7c65)c3s2)C(=O)O1.
What is the InChIKey of 5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is BLIVHAVTUMVPRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17NO4S2/c1-29(2)33-27(31)19(28(32)34-29)12-15-13-21-25(35-15)23-18-8-5-6-14-10-11-17-16-7-3-4-9-20(16)30(26(23)36-21)24(17)22(14)18/h3-13H,1-2H3.
What are the key properties of 5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 507.59 g/mol, XLogP of 7.49, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,7-dithia-1-azaheptacyclo[12.9.2.02,9.04,8.010,25.017,24.018,23]pentacosa-2(9),4(8),5,10,12,14(25),15,17(24),18,20,22-undecaen-6-ylmethylidene)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 176682277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).