N'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide

C43H31N3S — CID 121291715

IUPACN'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide
SMILESc1ccc(C/N=C(/NCc2ccc(-n3c4ccccc4c4c5sc6ccccc6c5c5ccccc5c43)cc2)c2ccccc2)cc1
InChIInChI=1S/C43H31N3S/c1-3-13-29(14-4-1)27-44-43(31-15-5-2-6-16-31)45-28-30-23-25-32(26-24-30)46-37-21-11-9-19-35(37)40-41(46)34-18-8-7-17-33(34)39-36-20-10-12-22-38(36)47-42(39)40/h1-26H,27-28H2,(H,44,45)
InChIKeyIFOQKQYBIWXLCM-UHFFFAOYSA-N
MW621.81 g/mol
LogP11.04
Rot. Bonds6

About N'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide

N'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide (PubChem CID 121291715) has the molecular formula C43H31N3S and a molecular weight of 621.81 g/mol. Its IUPAC name is N'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide
PubChem CID121291715
Molecular FormulaC43H31N3S
Molecular Weight621.81 g/mol
Exact Mass621.22
IUPAC NameN'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide
SMILESc1ccc(C/N=C(/NCc2ccc(-n3c4ccccc4c4c5sc6ccccc6c5c5ccccc5c43)cc2)c2ccccc2)cc1
InChIInChI=1S/C43H31N3S/c1-3-13-29(14-4-1)27-44-43(31-15-5-2-6-16-31)45-28-30-23-25-32(26-24-30)46-37-21-11-9-19-35(37)40-41(46)34-18-8-7-17-33(34)39-36-20-10-12-22-38(36)47-42(39)40/h1-26H,27-28H2,(H,44,45)
InChIKeyIFOQKQYBIWXLCM-UHFFFAOYSA-N
XLogP11.04
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.81
LogP ≤ 511.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide with MolForge

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Related Compounds

9-(9-phenylcarbazol-3-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118503172
9-naphthalen-1-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118503133
(1Z,3E)-1,5-diphenyl-3-[4-(18-thia-9-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.021,26]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaen-9-yl)phenyl]penta-1,3-dien-1-amine
CID 142289977
18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene
CID 134337977
24-[6-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)naphthalen-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 129038150
21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634947
2-(benzenecarboximidoyl)-N-[[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]methyl]aniline
CID 121291545
24-(4-phenylphenyl)-20-[4-[24-(4-phenylphenyl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaen-20-yl]phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 129038210
9-naphthalen-2-yl-19-thia-9-azaheptacyclo[15.11.0.02,10.03,8.011,16.018,26.020,25]octacosa-1(17),2(10),3,5,7,11,13,15,18(26),20,22,24,27-tridecaene
CID 126737970
20-carbazol-9-yl-24-(4-phenylphenyl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 129038228
21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 126517745
24-[3-(3-phenylphenyl)phenyl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 155793719

Frequently Asked Questions

What is the IUPAC name of N'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide?
The IUPAC name of N'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide (CID 121291715) is N'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide?
The canonical SMILES for N'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide is c1ccc(C/N=C(/NCc2ccc(-n3c4ccccc4c4c5sc6ccccc6c5c5ccccc5c43)cc2)c2ccccc2)cc1.
What is the InChIKey of N'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide?
The InChIKey is IFOQKQYBIWXLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3S/c1-3-13-29(14-4-1)27-44-43(31-15-5-2-6-16-31)45-28-30-23-25-32(26-24-30)46-37-21-11-9-19-35(37)40-41(46)34-18-8-7-17-33(34)39-36-20-10-12-22-38(36)47-42(39)40/h1-26H,27-28H2,(H,44,45).
What are the key properties of N'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide?
N'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide has a molecular weight of 621.81 g/mol, XLogP of 11.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-N-[[4-(24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-9-yl)phenyl]methyl]benzenecarboximidamide is sourced from PubChem (CID 121291715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).