(10E,11Z)-10,11-di(ethylidene)spiro[31-thia-1,8-diazadecacyclo[22.10.1.18,12.02,23.04,21.05,19.07,17.028,35.029,33.016,36]hexatriaconta-2,4(21),5(19),6,12,14,16(36),17,22,24(35),25,27,29,32-tetradecaene-20,9'-fluorene]-9,34-dione

C49H28N2O2S — CID 118343898

IUPAC(10E,11Z)-10,11-di(ethylidene)spiro[31-thia-1,8-diazadecacyclo[22.10.1.18,12.02,23.04,21.05,19.07,17.028,35.029,33.016,36]hexatriaconta-2,4(21),5(19),6,12,14,16(36),17,22,24(35),25,27,29,32-tetradecaene-20,9'-fluorene]-9,34-dione
SMILESC/C=c1\c(=C/C)c(=O)n2c3cc4c(cc3c3cccc1c32)C1(c2ccccc2-c2ccccc21)c1cc2c3cccc5c6cscc6c(=O)n(c2cc1-4)c53
InChIInChI=1S/C49H28N2O2S/c1-3-25-26(4-2)47(52)50-43-21-33-34-22-44-36(31-15-10-16-32-37-23-54-24-38(37)48(53)51(44)46(31)32)20-42(34)49(41(33)19-35(43)30-14-9-13-29(25)45(30)50)39-17-7-5-11-27(39)28-12-6-8-18-40(28)49/h3-24H,1-2H3/b25-3+,26-4+
InChIKeySLOCOPYPVNDEJM-LLUHRWBDSA-N
MW708.84 g/mol
LogP9.56
Rot. Bonds

About (10E,11Z)-10,11-di(ethylidene)spiro[31-thia-1,8-diazadecacyclo[22.10.1.18,12.02,23.04,21.05,19.07,17.028,35.029,33.016,36]hexatriaconta-2,4(21),5(19),6,12,14,16(36),17,22,24(35),25,27,29,32-tetradecaene-20,9'-fluorene]-9,34-dione

(10E,11Z)-10,11-di(ethylidene)spiro[31-thia-1,8-diazadecacyclo[22.10.1.18,12.02,23.04,21.05,19.07,17.028,35.029,33.016,36]hexatriaconta-2,4(21),5(19),6,12,14,16(36),17,22,24(35),25,27,29,32-tetradecaene-20,9'-fluorene]-9,34-dione (PubChem CID 118343898) has the molecular formula C49H28N2O2S and a molecular weight of 708.84 g/mol. Its IUPAC name is (10E,11Z)-10,11-di(ethylidene)spiro[31-thia-1,8-diazadecacyclo[22.10.1.18,12.02,23.04,21.05,19.07,17.028,35.029,33.016,36]hexatriaconta-2,4(21),5(19),6,12,14,16(36),17,22,24(35),25,27,29,32-tetradecaene-20,9'-fluorene]-9,34-dione.

Molecular Properties

Compound Name(10E,11Z)-10,11-di(ethylidene)spiro[31-thia-1,8-diazadecacyclo[22.10.1.18,12.02,23.04,21.05,19.07,17.028,35.029,33.016,36]hexatriaconta-2,4(21),5(19),6,12,14,16(36),17,22,24(35),25,27,29,32-tetradecaene-20,9'-fluorene]-9,34-dione
PubChem CID118343898
Molecular FormulaC49H28N2O2S
Molecular Weight708.84 g/mol
Exact Mass708.19
IUPAC Name(10E,11Z)-10,11-di(ethylidene)spiro[31-thia-1,8-diazadecacyclo[22.10.1.18,12.02,23.04,21.05,19.07,17.028,35.029,33.016,36]hexatriaconta-2,4(21),5(19),6,12,14,16(36),17,22,24(35),25,27,29,32-tetradecaene-20,9'-fluorene]-9,34-dione
SMILESC/C=c1\c(=C/C)c(=O)n2c3cc4c(cc3c3cccc1c32)C1(c2ccccc2-c2ccccc21)c1cc2c3cccc5c6cscc6c(=O)n(c2cc1-4)c53
InChIInChI=1S/C49H28N2O2S/c1-3-25-26(4-2)47(52)50-43-21-33-34-22-44-36(31-15-10-16-32-37-23-54-24-38(37)48(53)51(44)46(31)32)20-42(34)49(41(33)19-35(43)30-14-9-13-29(25)45(30)50)39-17-7-5-11-27(39)28-12-6-8-18-40(28)49/h3-24H,1-2H3/b25-3+,26-4+
InChIKeySLOCOPYPVNDEJM-LLUHRWBDSA-N
XLogP9.56
TPSA42.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.84
LogP ≤ 59.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (10E,11Z)-10,11-di(ethylidene)spiro[31-thia-1,8-diazadecacyclo[22.10.1.18,12.02,23.04,21.05,19.07,17.028,35.029,33.016,36]hexatriaconta-2,4(21),5(19),6,12,14,16(36),17,22,24(35),25,27,29,32-tetradecaene-20,9'-fluorene]-9,34-dione with MolForge

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Related Compounds

CID 124177949
CID 124177949
6-(4-(9,9-Dibutyl-9h-fluoren-2-yl)-4h-dithieno[3,2-b:2',3'-d]pyrrol-2-yl)-2-(9-ethyl-9h-carbazol-3-yl)-1h-benzo[de]isoquinoline-1,3(2h)-dione
CID 134814095
4-(9,9-Dibutyl-9h-fluoren-2-yl)-6-(2-(9-ethyl-9h-carbazol-3-yl)-1,3-dioxo-2,3-dihydro-1h-benzo[de]isoquinolin-6-yl)-4h-dithieno[3,2-b:2',3'-d]pyrrole-2-carbaldehyde
CID 134814096
10-Carbazol-9-ylspiro[fluoreno[4,3-b][1]benzothiole-7,1'-naphthalene]-2'-one
CID 155936310
5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-4,5-dihydro-3H-benzo[cd]indol-7-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 57772527
5-[5-[1-(9,9-dimethylfluoren-2-yl)-2-phenyl-4,5-dihydro-3H-benzo[cd]indol-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde
CID 57772531
9-Dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 68210432
10-(7,7-Dimethylindeno[2,1-b]carbazol-5-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 68210462
10-Dibenzothiophen-2-yl-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 68210511
10-(12,12-Dimethylindeno[2,1-a]carbazol-11-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 68210514
5,10,15-Triphenyl-16-thia-1-azapentacyclo[10.6.1.02,7.08,19.013,17]nonadeca-2(7),3,5,8(19),9,11,13(17),14-octaen-18-one
CID 68210538
10-(9,9'-Spirobi[fluorene]-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 68210558

Frequently Asked Questions

What is the IUPAC name of (10E,11Z)-10,11-di(ethylidene)spiro[31-thia-1,8-diazadecacyclo[22.10.1.18,12.02,23.04,21.05,19.07,17.028,35.029,33.016,36]hexatriaconta-2,4(21),5(19),6,12,14,16(36),17,22,24(35),25,27,29,32-tetradecaene-20,9'-fluorene]-9,34-dione?
The IUPAC name of (10E,11Z)-10,11-di(ethylidene)spiro[31-thia-1,8-diazadecacyclo[22.10.1.18,12.02,23.04,21.05,19.07,17.028,35.029,33.016,36]hexatriaconta-2,4(21),5(19),6,12,14,16(36),17,22,24(35),25,27,29,32-tetradecaene-20,9'-fluorene]-9,34-dione (CID 118343898) is (10E,11Z)-10,11-di(ethylidene)spiro[31-thia-1,8-diazadecacyclo[22.10.1.18,12.02,23.04,21.05,19.07,17.028,35.029,33.016,36]hexatriaconta-2,4(21),5(19),6,12,14,16(36),17,22,24(35),25,27,29,32-tetradecaene-20,9'-fluorene]-9,34-dione.
What is the SMILES notation for (10E,11Z)-10,11-di(ethylidene)spiro[31-thia-1,8-diazadecacyclo[22.10.1.18,12.02,23.04,21.05,19.07,17.028,35.029,33.016,36]hexatriaconta-2,4(21),5(19),6,12,14,16(36),17,22,24(35),25,27,29,32-tetradecaene-20,9'-fluorene]-9,34-dione?
The canonical SMILES for (10E,11Z)-10,11-di(ethylidene)spiro[31-thia-1,8-diazadecacyclo[22.10.1.18,12.02,23.04,21.05,19.07,17.028,35.029,33.016,36]hexatriaconta-2,4(21),5(19),6,12,14,16(36),17,22,24(35),25,27,29,32-tetradecaene-20,9'-fluorene]-9,34-dione is C/C=c1\c(=C/C)c(=O)n2c3cc4c(cc3c3cccc1c32)C1(c2ccccc2-c2ccccc21)c1cc2c3cccc5c6cscc6c(=O)n(c2cc1-4)c53.
What is the InChIKey of (10E,11Z)-10,11-di(ethylidene)spiro[31-thia-1,8-diazadecacyclo[22.10.1.18,12.02,23.04,21.05,19.07,17.028,35.029,33.016,36]hexatriaconta-2,4(21),5(19),6,12,14,16(36),17,22,24(35),25,27,29,32-tetradecaene-20,9'-fluorene]-9,34-dione?
The InChIKey is SLOCOPYPVNDEJM-LLUHRWBDSA-N. The full InChI is InChI=1S/C49H28N2O2S/c1-3-25-26(4-2)47(52)50-43-21-33-34-22-44-36(31-15-10-16-32-37-23-54-24-38(37)48(53)51(44)46(31)32)20-42(34)49(41(33)19-35(43)30-14-9-13-29(25)45(30)50)39-17-7-5-11-27(39)28-12-6-8-18-40(28)49/h3-24H,1-2H3/b25-3+,26-4+.
What are the key properties of (10E,11Z)-10,11-di(ethylidene)spiro[31-thia-1,8-diazadecacyclo[22.10.1.18,12.02,23.04,21.05,19.07,17.028,35.029,33.016,36]hexatriaconta-2,4(21),5(19),6,12,14,16(36),17,22,24(35),25,27,29,32-tetradecaene-20,9'-fluorene]-9,34-dione?
(10E,11Z)-10,11-di(ethylidene)spiro[31-thia-1,8-diazadecacyclo[22.10.1.18,12.02,23.04,21.05,19.07,17.028,35.029,33.016,36]hexatriaconta-2,4(21),5(19),6,12,14,16(36),17,22,24(35),25,27,29,32-tetradecaene-20,9'-fluorene]-9,34-dione has a molecular weight of 708.84 g/mol, XLogP of 9.56, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10E,11Z)-10,11-di(ethylidene)spiro[31-thia-1,8-diazadecacyclo[22.10.1.18,12.02,23.04,21.05,19.07,17.028,35.029,33.016,36]hexatriaconta-2,4(21),5(19),6,12,14,16(36),17,22,24(35),25,27,29,32-tetradecaene-20,9'-fluorene]-9,34-dione is sourced from PubChem (CID 118343898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).