methanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide

C59H47N5S — CID 145403992

IUPACmethanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide
SMILESCS.Cn1c2ccccc2c2c1ccc1c3c4ccccc4ccc3n(-c3ccccc3)c12.N/C(=N\C(=N\Cc1ccc2ccccc2c1)c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C29H23N3.C29H20N2.CH4S/c30-28(27-16-8-14-23-10-6-7-15-26(23)27)32-29(24-11-2-1-3-12-24)31-20-21-17-18-22-9-4-5-13-25(22)19-21;1-30-24-14-8-7-13-22(24)28-25(30)18-16-23-27-21-12-6-5-9-19(21)15-17-26(27)31(29(23)28)20-10-3-2-4-11-20;1-2/h1-19H,20H2,(H2,30,31,32);2-18H,1H3;2H,1H3
InChIKeyMFRTXXBBUDFOJD-UHFFFAOYSA-N
MW858.13 g/mol
LogP14.47
Rot. Bonds5

About methanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide

methanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide (PubChem CID 145403992) has the molecular formula C59H47N5S and a molecular weight of 858.13 g/mol. Its IUPAC name is methanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide.

Molecular Properties

Compound Namemethanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide
PubChem CID145403992
Molecular FormulaC59H47N5S
Molecular Weight858.13 g/mol
Exact Mass857.36
IUPAC Namemethanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide
SMILESCS.Cn1c2ccccc2c2c1ccc1c3c4ccccc4ccc3n(-c3ccccc3)c12.N/C(=N\C(=N\Cc1ccc2ccccc2c1)c1ccccc1)c1cccc2ccccc12
InChIInChI=1S/C29H23N3.C29H20N2.CH4S/c30-28(27-16-8-14-23-10-6-7-15-26(23)27)32-29(24-11-2-1-3-12-24)31-20-21-17-18-22-9-4-5-13-25(22)19-21;1-30-24-14-8-7-13-22(24)28-25(30)18-16-23-27-21-12-6-5-9-19(21)15-17-26(27)31(29(23)28)20-10-3-2-4-11-20;1-2/h1-19H,20H2,(H2,30,31,32);2-18H,1H3;2H,1H3
InChIKeyMFRTXXBBUDFOJD-UHFFFAOYSA-N
XLogP14.47
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.13
LogP ≤ 514.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-benzyl-N-[(28-phenyl-3,28-diazaheptacyclo[15.11.0.02,14.04,13.06,11.018,27.019,24]octacosa-1(17),2(14),4,6,8,10,12,15,18(27),19,21,23,25-tridecaen-3-yl)methylidene]benzenecarboximidamide
CID 146367429
24-methyl-9-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 126632596
N'-(N-benzyl-C-phenylcarbonimidoyl)-4-(11-hydroxy-10,12-diphenylindolo[3,2-c]carbazol-5-yl)benzenecarboximidamide
CID 145268808
5-methyl-8,12-diphenylindolo[3,2-c]carbazole
CID 176615469
2,5-bis(24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaen-9-yl)benzene-1,4-dicarbonitrile
CID 121328528
9-(9,9-dimethylfluoren-4-yl)-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 122465554
N'-[N-[[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]methyl]-C-phenylcarbonimidoyl]benzenecarboximidamide
CID 170135017
10,18,27-triphenyl-10,18,27-triazaoctacyclo[15.14.0.02,14.03,11.04,9.019,31.020,28.021,26]hentriaconta-1(17),2(14),3(11),4,6,8,12,15,19(31),20(28),21,23,25,29-tetradecaene
CID 146610783
9,24-bis(4-phenylphenyl)-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 146253453
N'-(N-benzyl-C-phenylcarbonimidoyl)-N-methylidene-4-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)naphthalene-2-carboximidamide
CID 145404031
N-[amino(phenyl)methylidene]-N'-benzyl-3-(16-phenyl-10,16-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,17,19-nonaen-10-yl)benzenecarboximidamide
CID 144645140
9-fluoranthen-3-yl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 146341837

Frequently Asked Questions

What is the IUPAC name of methanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide?
The IUPAC name of methanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide (CID 145403992) is methanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide.
What is the SMILES notation for methanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide?
The canonical SMILES for methanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide is CS.Cn1c2ccccc2c2c1ccc1c3c4ccccc4ccc3n(-c3ccccc3)c12.N/C(=N\C(=N\Cc1ccc2ccccc2c1)c1ccccc1)c1cccc2ccccc12.
What is the InChIKey of methanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide?
The InChIKey is MFRTXXBBUDFOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3.C29H20N2.CH4S/c30-28(27-16-8-14-23-10-6-7-15-26(23)27)32-29(24-11-2-1-3-12-24)31-20-21-17-18-22-9-4-5-13-25(22)19-21;1-30-24-14-8-7-13-22(24)28-25(30)18-16-23-27-21-12-6-5-9-19(21)15-17-26(27)31(29(23)28)20-10-3-2-4-11-20;1-2/h1-19H,20H2,(H2,30,31,32);2-18H,1H3;2H,1H3.
What are the key properties of methanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide?
methanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide has a molecular weight of 858.13 g/mol, XLogP of 14.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanethiol;9-methyl-24-phenyl-9,24-diazahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene;N'-[N-(naphthalen-2-ylmethyl)-C-phenylcarbonimidoyl]naphthalene-1-carboximidamide is sourced from PubChem (CID 145403992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).