ethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene

C51H47N3S — CID 145313858

IUPACethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene
SMILESC=CCCC=C.C=N/C(=C\C(=N\CC)c1ccccc1)c1cccc2c1Sc1ccccc1C21c2ccccc2-n2c3ccccc3c3cccc1c32.CC
InChIInChI=1S/C43H31N3S.C6H10.C2H6/c1-3-45-36(28-15-5-4-6-16-28)27-37(44-2)31-19-14-23-35-42(31)47-40-26-12-9-21-33(40)43(35)32-20-8-11-25-39(32)46-38-24-10-7-17-29(38)30-18-13-22-34(43)41(30)46;1-3-5-6-4-2;1-2/h4-27H,2-3H2,1H3;3-4H,1-2,5-6H2;1-2H3/b37-27-,45-36-;;
InChIKeyKGHXGYJUQXDVCI-CFYBYVNWSA-N
MW734.02 g/mol
LogP13.66
Rot. Bonds8

About ethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene

ethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene (PubChem CID 145313858) has the molecular formula C51H47N3S and a molecular weight of 734.02 g/mol. Its IUPAC name is ethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene.

Molecular Properties

Compound Nameethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene
PubChem CID145313858
Molecular FormulaC51H47N3S
Molecular Weight734.02 g/mol
Exact Mass733.35
IUPAC Nameethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene
SMILESC=CCCC=C.C=N/C(=C\C(=N\CC)c1ccccc1)c1cccc2c1Sc1ccccc1C21c2ccccc2-n2c3ccccc3c3cccc1c32.CC
InChIInChI=1S/C43H31N3S.C6H10.C2H6/c1-3-45-36(28-15-5-4-6-16-28)27-37(44-2)31-19-14-23-35-42(31)47-40-26-12-9-21-33(40)43(35)32-20-8-11-25-39(32)46-38-24-10-7-17-29(38)30-18-13-22-34(43)41(30)46;1-3-5-6-4-2;1-2/h4-27H,2-3H2,1H3;3-4H,1-2,5-6H2;1-2H3/b37-27-,45-36-;;
InChIKeyKGHXGYJUQXDVCI-CFYBYVNWSA-N
XLogP13.66
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.02
LogP ≤ 513.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene with MolForge

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Related Compounds

N,N-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-amine
CID 135140219
(3Z)-penta-1,3-diene;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]-13'-amine
CID 145313985
2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 135139965
2'-(4-fluorophenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 135139985
ethane;spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]
CID 158101812
10'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351698
4'-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 146519501
N,N-diphenyl-4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-thia-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]-10'-ylaniline
CID 134351686
13'-(4,6-diphenyl-2-pyridinyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,7'-thiochromeno[2,3-a]carbazole]
CID 134351552
5'-(3-methylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]
CID 145314099
5'-(9-phenylcarbazol-2-yl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,8'-thiochromeno[3,2-c]carbazole]
CID 134351716
2'-(4-benzylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene];ethylbenzene;hydrazine
CID 145313758

Frequently Asked Questions

What is the IUPAC name of ethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene?
The IUPAC name of ethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene (CID 145313858) is ethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene.
What is the SMILES notation for ethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene?
The canonical SMILES for ethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene is C=CCCC=C.C=N/C(=C\C(=N\CC)c1ccccc1)c1cccc2c1Sc1ccccc1C21c2ccccc2-n2c3ccccc3c3cccc1c32.CC.
What is the InChIKey of ethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene?
The InChIKey is KGHXGYJUQXDVCI-CFYBYVNWSA-N. The full InChI is InChI=1S/C43H31N3S.C6H10.C2H6/c1-3-45-36(28-15-5-4-6-16-28)27-37(44-2)31-19-14-23-35-42(31)47-40-26-12-9-21-33(40)43(35)32-20-8-11-25-39(32)46-38-24-10-7-17-29(38)30-18-13-22-34(43)41(30)46;1-3-5-6-4-2;1-2/h4-27H,2-3H2,1H3;3-4H,1-2,5-6H2;1-2H3/b37-27-,45-36-;;.
What are the key properties of ethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene?
ethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene has a molecular weight of 734.02 g/mol, XLogP of 13.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z)-N-ethyl-N'-methylidene-1-phenyl-3-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]-4'-ylprop-2-ene-1,3-diimine;hexa-1,5-diene is sourced from PubChem (CID 145313858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).