N-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide

C47H30N4S — CID 155788796

IUPACN-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1ccc(N2c3cc4ccccc4cc3-c3cccc4cccc2c34)cc1)c1c([2H])c([2H])c([2H])c([2H])c1[2H])c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C47H30N4S/c48-46(35-22-25-38-37-16-6-7-19-43(37)52-44(38)28-35)50-47(32-10-2-1-3-11-32)49-29-30-20-23-36(24-21-30)51-41-18-9-15-31-14-8-17-39(45(31)41)40-26-33-12-4-5-13-34(33)27-42(40)51/h1-29,48H/b48-46+,49-29+,50-47+/i1D,2D,3D,10D,11D
InChIKeyBUFNTTYVDZIIFB-KODNSTSHSA-N
MW687.88 g/mol
LogP12.70
Rot. Bonds4

About N-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide

N-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide (PubChem CID 155788796) has the molecular formula C47H30N4S and a molecular weight of 687.88 g/mol. Its IUPAC name is N-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide.

Molecular Properties

Compound NameN-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide
PubChem CID155788796
Molecular FormulaC47H30N4S
Molecular Weight687.88 g/mol
Exact Mass687.25
IUPAC NameN-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1ccc(N2c3cc4ccccc4cc3-c3cccc4cccc2c34)cc1)c1c([2H])c([2H])c([2H])c([2H])c1[2H])c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C47H30N4S/c48-46(35-22-25-38-37-16-6-7-19-43(37)52-44(38)28-35)50-47(32-10-2-1-3-11-32)49-29-30-20-23-36(24-21-30)51-41-18-9-15-31-14-8-17-39(45(31)41)40-26-33-12-4-5-13-34(33)27-42(40)51/h1-29,48H/b48-46+,49-29+,50-47+/i1D,2D,3D,10D,11D
InChIKeyBUFNTTYVDZIIFB-KODNSTSHSA-N
XLogP12.70
TPSA51.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.88
LogP ≤ 512.70
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-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide with MolForge

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Related Compounds

N-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-phenylmethylidene]dibenzothiophene-4-carboximidamide
CID 155789203
4-[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-N-phenylaniline
CID 129134093
7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide
CID 170412651
N'-[4-([1]benzofuro[3,2-c]carbazol-5-yl)benzenecarboximidoyl]-N-(dibenzothiophen-3-ylmethylidene)-3-phenylbenzenecarboximidamide
CID 176767129
N-[(3-dibenzothiophen-1-ylphenyl)-[(6-phenyldibenzofuran-3-yl)methylideneamino]methylidene]dibenzofuran-3-carboximidamide
CID 159572337
N'-(benzenecarboximidoyl)-N-[(3-phenylnaphtho[1,2-b][1]benzofuran-6-yl)methylidene]dibenzothiophene-3-carboximidamide
CID 176853606
12-[2-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155789224
12-[3-[4-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaene
CID 155788718
12-[2-[4-dibenzofuran-1-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene;12-[4-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 162104280
12-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
CID 155789197
N-[(benzylideneamino)-phenylmethylidene]-5-phenyl-2-(14-phenyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-yl)benzenecarboximidamide
CID 171771566
N-[4-(8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-4-amine
CID 129133838

Frequently Asked Questions

What is the IUPAC name of N-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide?
The IUPAC name of N-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide (CID 155788796) is N-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide.
What is the SMILES notation for N-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide?
The canonical SMILES for N-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide is [H]/N=C(/N=C(/N=C/c1ccc(N2c3cc4ccccc4cc3-c3cccc4cccc2c34)cc1)c1c([2H])c([2H])c([2H])c([2H])c1[2H])c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of N-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide?
The InChIKey is BUFNTTYVDZIIFB-KODNSTSHSA-N. The full InChI is InChI=1S/C47H30N4S/c48-46(35-22-25-38-37-16-6-7-19-43(37)52-44(38)28-35)50-47(32-10-2-1-3-11-32)49-29-30-20-23-36(24-21-30)51-41-18-9-15-31-14-8-17-39(45(31)41)40-26-33-12-4-5-13-34(33)27-42(40)51/h1-29,48H/b48-46+,49-29+,50-47+/i1D,2D,3D,10D,11D.
What are the key properties of N-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide?
N-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide has a molecular weight of 687.88 g/mol, XLogP of 12.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-(12-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(20),2,4,6,8,10,13,15,17(21),18-decaen-12-yl)phenyl]methylideneamino]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide is sourced from PubChem (CID 155788796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).