N-[2-[(2-methylphenyl)methylsulfanyl]-6-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5-dihydroindol-1-yl]phenyl]-3-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5,6,7-tetrahydroindol-1-yl]phenyl]phenyl]methanimine;1,2-xylene

C63H69N3S — CID 144624083

IUPACN-[2-[(2-methylphenyl)methylsulfanyl]-6-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5-dihydroindol-1-yl]phenyl]-3-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5,6,7-tetrahydroindol-1-yl]phenyl]phenyl]methanimine;1,2-xylene
SMILESC=Nc1c(-c2ccc(-n3c4c(c(CCC)c3/C=C\C)CCC=C4)cc2)ccc(-c2ccc(-n3c(/C=C\C)c(CCC)c4c3CCCC4)cc2)c1SCc1ccccc1C.Cc1ccccc1C
InChIInChI=1S/C55H59N3S.C8H10/c1-7-17-46-48-23-13-15-25-52(48)57(50(46)19-9-3)42-31-27-39(28-32-42)44-35-36-45(55(54(44)56-6)59-37-41-22-12-11-21-38(41)5)40-29-33-43(34-30-40)58-51(20-10-4)47(18-8-2)49-24-14-16-26-53(49)58;1-7-5-3-4-6-8(7)2/h9-12,15,19-22,25,27-36H,6-8,13-14,16-18,23-24,26,37H2,1-5H3;3-6H,1-2H3/b19-9-,20-10-;
InChIKeyBTBWCZVSMVPAQO-IVQQKVMJSA-N
MW900.33 g/mol
LogP17.65
Rot. Bonds14

About N-[2-[(2-methylphenyl)methylsulfanyl]-6-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5-dihydroindol-1-yl]phenyl]-3-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5,6,7-tetrahydroindol-1-yl]phenyl]phenyl]methanimine;1,2-xylene

N-[2-[(2-methylphenyl)methylsulfanyl]-6-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5-dihydroindol-1-yl]phenyl]-3-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5,6,7-tetrahydroindol-1-yl]phenyl]phenyl]methanimine;1,2-xylene (PubChem CID 144624083) has the molecular formula C63H69N3S and a molecular weight of 900.33 g/mol. Its IUPAC name is N-[2-[(2-methylphenyl)methylsulfanyl]-6-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5-dihydroindol-1-yl]phenyl]-3-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5,6,7-tetrahydroindol-1-yl]phenyl]phenyl]methanimine;1,2-xylene.

Molecular Properties

Compound NameN-[2-[(2-methylphenyl)methylsulfanyl]-6-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5-dihydroindol-1-yl]phenyl]-3-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5,6,7-tetrahydroindol-1-yl]phenyl]phenyl]methanimine;1,2-xylene
PubChem CID144624083
Molecular FormulaC63H69N3S
Molecular Weight900.33 g/mol
Exact Mass899.52
IUPAC NameN-[2-[(2-methylphenyl)methylsulfanyl]-6-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5-dihydroindol-1-yl]phenyl]-3-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5,6,7-tetrahydroindol-1-yl]phenyl]phenyl]methanimine;1,2-xylene
SMILESC=Nc1c(-c2ccc(-n3c4c(c(CCC)c3/C=C\C)CCC=C4)cc2)ccc(-c2ccc(-n3c(/C=C\C)c(CCC)c4c3CCCC4)cc2)c1SCc1ccccc1C.Cc1ccccc1C
InChIInChI=1S/C55H59N3S.C8H10/c1-7-17-46-48-23-13-15-25-52(48)57(50(46)19-9-3)42-31-27-39(28-32-42)44-35-36-45(55(54(44)56-6)59-37-41-22-12-11-21-38(41)5)40-29-33-43(34-30-40)58-51(20-10-4)47(18-8-2)49-24-14-16-26-53(49)58;1-7-5-3-4-6-8(7)2/h9-12,15,19-22,25,27-36H,6-8,13-14,16-18,23-24,26,37H2,1-5H3;3-6H,1-2H3/b19-9-,20-10-;
InChIKeyBTBWCZVSMVPAQO-IVQQKVMJSA-N
XLogP17.65
TPSA22.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.33
LogP ≤ 517.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(2-methylphenyl)methylsulfanyl]-6-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5-dihydroindol-1-yl]phenyl]-3-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5,6,7-tetrahydroindol-1-yl]phenyl]phenyl]methanimine;1,2-xylene with MolForge

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Related Compounds

9-[4-[[4-[4-(2-ethenyl-3-propyl-4,5-dihydroindol-1-yl)phenyl]phenyl]methyl]phenyl]-3,4,5,6-tetrahydrocarbazole
CID 143388730
2-ethenyl-3-methyl-1-phenyl-4,5-dihydroindole
CID 167566058
9-[4-[4-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-2,5-dimethylphenyl]phenyl]carbazole
CID 71097259
N-[4-[4-[[4-[4-(2-ethenyl-3-ethyl-4,5-dihydroindol-1-yl)phenyl]phenyl]methyl]phenyl]phenyl]-3-methyl-N-phenylpyridin-4-amine
CID 143543625
9-[4-[4-[2-ethenyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]-3,4-dihydrocarbazole
CID 89302416
4,6-dimethylcyclohexa-1,2,4-triene;ethane;1-[4-[4-[4-[1-[(Z)-hept-2-en-4-yl]benzimidazol-2-yl]phenyl]-3-(methylideneamino)-2-[[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]methylsulfanyl]phenyl]phenyl]-N-(2-methylcyclohexa-1,3-dien-1-yl)ethanimine
CID 144624085
9-[4-[4-(4,6-diphenylpyrimidin-2-yl)naphthalen-1-yl]phenyl]-3,4,5,6-tetrahydrocarbazole
CID 174246903
9-[4-[[4-[4-(3,4,5,6-tetrahydrocarbazol-9-yl)phenyl]phenyl]methyl]phenyl]carbazole
CID 143423702
N-[3-[4-(8,9-dihydrodibenzothiophen-4-yl)phenyl]-2-methyl-6-[4-[2-methyl-3-(2-methylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]methanimine;ethane;9-(4-ethylphenyl)-1,2-dihydrocarbazole
CID 144624109
N-[4-[4-(3,4-dihydrocarbazol-9-yl)phenyl]-3-methylphenyl]-N-phenylnaphthalen-2-amine
CID 71024477
N-[4-[4-[8-methyl-7-(2-methylphenyl)-3,4-dihydrocarbazol-9-yl]phenyl]phenyl]-9,9-diphenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 123271476
1-(3-methoxyphenyl)-4-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 20897355

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methylphenyl)methylsulfanyl]-6-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5-dihydroindol-1-yl]phenyl]-3-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5,6,7-tetrahydroindol-1-yl]phenyl]phenyl]methanimine;1,2-xylene?
The IUPAC name of N-[2-[(2-methylphenyl)methylsulfanyl]-6-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5-dihydroindol-1-yl]phenyl]-3-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5,6,7-tetrahydroindol-1-yl]phenyl]phenyl]methanimine;1,2-xylene (CID 144624083) is N-[2-[(2-methylphenyl)methylsulfanyl]-6-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5-dihydroindol-1-yl]phenyl]-3-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5,6,7-tetrahydroindol-1-yl]phenyl]phenyl]methanimine;1,2-xylene.
What is the SMILES notation for N-[2-[(2-methylphenyl)methylsulfanyl]-6-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5-dihydroindol-1-yl]phenyl]-3-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5,6,7-tetrahydroindol-1-yl]phenyl]phenyl]methanimine;1,2-xylene?
The canonical SMILES for N-[2-[(2-methylphenyl)methylsulfanyl]-6-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5-dihydroindol-1-yl]phenyl]-3-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5,6,7-tetrahydroindol-1-yl]phenyl]phenyl]methanimine;1,2-xylene is C=Nc1c(-c2ccc(-n3c4c(c(CCC)c3/C=C\C)CCC=C4)cc2)ccc(-c2ccc(-n3c(/C=C\C)c(CCC)c4c3CCCC4)cc2)c1SCc1ccccc1C.Cc1ccccc1C.
What is the InChIKey of N-[2-[(2-methylphenyl)methylsulfanyl]-6-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5-dihydroindol-1-yl]phenyl]-3-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5,6,7-tetrahydroindol-1-yl]phenyl]phenyl]methanimine;1,2-xylene?
The InChIKey is BTBWCZVSMVPAQO-IVQQKVMJSA-N. The full InChI is InChI=1S/C55H59N3S.C8H10/c1-7-17-46-48-23-13-15-25-52(48)57(50(46)19-9-3)42-31-27-39(28-32-42)44-35-36-45(55(54(44)56-6)59-37-41-22-12-11-21-38(41)5)40-29-33-43(34-30-40)58-51(20-10-4)47(18-8-2)49-24-14-16-26-53(49)58;1-7-5-3-4-6-8(7)2/h9-12,15,19-22,25,27-36H,6-8,13-14,16-18,23-24,26,37H2,1-5H3;3-6H,1-2H3/b19-9-,20-10-;.
What are the key properties of N-[2-[(2-methylphenyl)methylsulfanyl]-6-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5-dihydroindol-1-yl]phenyl]-3-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5,6,7-tetrahydroindol-1-yl]phenyl]phenyl]methanimine;1,2-xylene?
N-[2-[(2-methylphenyl)methylsulfanyl]-6-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5-dihydroindol-1-yl]phenyl]-3-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5,6,7-tetrahydroindol-1-yl]phenyl]phenyl]methanimine;1,2-xylene has a molecular weight of 900.33 g/mol, XLogP of 17.65, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methylphenyl)methylsulfanyl]-6-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5-dihydroindol-1-yl]phenyl]-3-[4-[2-[(Z)-prop-1-enyl]-3-propyl-4,5,6,7-tetrahydroindol-1-yl]phenyl]phenyl]methanimine;1,2-xylene is sourced from PubChem (CID 144624083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).