ethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene

C52H68N4S — CID 145396713

IUPACethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene
SMILESC=C/C=C(C)\C=C/n1c2ccccc2c2ccc(-c3cccc4c(/C=C\C)c(CC)sc34)cc21.CC.CC.CC.Cc1ccccc1.NCc1ccccc1.NN
InChIInChI=1S/C32H29NS.C7H9N.C7H8.3C2H6.H4N2/c1-5-11-22(4)19-20-33-29-16-9-8-13-25(29)26-18-17-23(21-30(26)33)24-14-10-15-28-27(12-6-2)31(7-3)34-32(24)28;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7;4*1-2/h5-6,8-21H,1,7H2,2-4H3;1-5H,6,8H2;2-6H,1H3;3*1-2H3;1-2H2/b12-6-,20-19-,22-11-;;;;;;
InChIKeyOTBCXPIWNIAQHD-XDZKIVQYSA-N
MW781.21 g/mol
LogP14.91
Rot. Bonds7

About ethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene

ethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene (PubChem CID 145396713) has the molecular formula C52H68N4S and a molecular weight of 781.21 g/mol. Its IUPAC name is ethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene.

Molecular Properties

Compound Nameethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene
PubChem CID145396713
Molecular FormulaC52H68N4S
Molecular Weight781.21 g/mol
Exact Mass780.52
IUPAC Nameethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene
SMILESC=C/C=C(C)\C=C/n1c2ccccc2c2ccc(-c3cccc4c(/C=C\C)c(CC)sc34)cc21.CC.CC.CC.Cc1ccccc1.NCc1ccccc1.NN
InChIInChI=1S/C32H29NS.C7H9N.C7H8.3C2H6.H4N2/c1-5-11-22(4)19-20-33-29-16-9-8-13-25(29)26-18-17-23(21-30(26)33)24-14-10-15-28-27(12-6-2)31(7-3)34-32(24)28;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7;4*1-2/h5-6,8-21H,1,7H2,2-4H3;1-5H,6,8H2;2-6H,1H3;3*1-2H3;1-2H2/b12-6-,20-19-,22-11-;;;;;;
InChIKeyOTBCXPIWNIAQHD-XDZKIVQYSA-N
XLogP14.91
TPSA82.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.21
LogP ≤ 514.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene with MolForge

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Related Compounds

[3-(5-dibenzothiophen-2-yltriphenylen-2-yl)phenyl]methanamine;methanimine;(3Z,5Z)-4-methylhepta-1,3,5-triene;(3Z)-3-methylhexa-1,3,5-triene
CID 145452776
2-[3-[5-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-6-yl]triphenylen-2-yl]phenyl]-1-phenylethanamine;methanimine;toluene
CID 145452824
14-[3-[3-[(Z)-prop-1-enyl]-2-prop-2-enyl-1-benzothiophen-7-yl]phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
CID 163652482
N-(4-carbazol-9-ylphenyl)-N-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-4-(4-naphthalen-2-ylphenyl)aniline
CID 155228112
14-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-3,10-diazahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2,4,6,8,11(16),12,14,18,20,22,24-dodecaene
CID 144508464
(Z)-3-[4-[3-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]carbazol-9-yl]phenyl]-N-methyl-1,3-diphenylprop-2-en-1-amine
CID 145327097
2-[3-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146541621
N-[(Z)-3-(3-phenylcarbazol-9-yl)-1-triphenylen-2-ylprop-1-enyl]methanimine;phenylmethanamine;toluene
CID 145299244
8'-chloro-2'-ethyl-3'-[(Z)-prop-1-enyl]spiro[fluorene-9,6'-indeno[2,1-g][1]benzothiole]
CID 144746382
4-[4-(3-methyl-4-prop-1-enylnaphthalen-1-yl)phenyl]dibenzothiophene
CID 123178339
N-[3-[2-ethenyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]phenyl]-N-[4-(9-phenylfluoren-9-yl)phenyl]naphthalen-1-amine
CID 144660507
ethane;3-[2-ethenyl-1-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-3-[(Z)-prop-1-enyl]indol-5-yl]-9-phenylcarbazole
CID 177063270

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene?
The IUPAC name of ethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene (CID 145396713) is ethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene.
What is the SMILES notation for ethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene?
The canonical SMILES for ethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene is C=C/C=C(C)\C=C/n1c2ccccc2c2ccc(-c3cccc4c(/C=C\C)c(CC)sc34)cc21.CC.CC.CC.Cc1ccccc1.NCc1ccccc1.NN.
What is the InChIKey of ethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene?
The InChIKey is OTBCXPIWNIAQHD-XDZKIVQYSA-N. The full InChI is InChI=1S/C32H29NS.C7H9N.C7H8.3C2H6.H4N2/c1-5-11-22(4)19-20-33-29-16-9-8-13-25(29)26-18-17-23(21-30(26)33)24-14-10-15-28-27(12-6-2)31(7-3)34-32(24)28;8-6-7-4-2-1-3-5-7;1-7-5-3-2-4-6-7;4*1-2/h5-6,8-21H,1,7H2,2-4H3;1-5H,6,8H2;2-6H,1H3;3*1-2H3;1-2H2/b12-6-,20-19-,22-11-;;;;;;.
What are the key properties of ethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene?
ethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene has a molecular weight of 781.21 g/mol, XLogP of 14.91, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-ethyl-3-[(Z)-prop-1-enyl]-1-benzothiophen-7-yl]-9-[(1Z,3Z)-3-methylhexa-1,3,5-trienyl]carbazole;hydrazine;phenylmethanamine;toluene is sourced from PubChem (CID 145396713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).