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

C47H30N4S — CID 155789203

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]-phenylmethylidene]dibenzothiophene-4-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1ccc(N2c3cc4ccccc4cc3-c3cccc4cccc2c34)cc1)c1ccccc1)c1cccc2c1sc1ccccc12
InChIInChI=1S/C47H30N4S/c48-46(39-20-10-19-38-36-17-6-7-22-43(36)52-45(38)39)50-47(32-11-2-1-3-12-32)49-29-30-23-25-35(26-24-30)51-41-21-9-16-31-15-8-18-37(44(31)41)40-27-33-13-4-5-14-34(33)28-42(40)51/h1-29,48H/b48-46+,49-29+,50-47+
InChIKeySFPAKHKNIZRQTM-PZSBXBAZSA-N
MW682.85 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]-phenylmethylidene]dibenzothiophene-4-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]-phenylmethylidene]dibenzothiophene-4-carboximidamide (PubChem CID 155789203) has the molecular formula C47H30N4S and a molecular weight of 682.85 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]-phenylmethylidene]dibenzothiophene-4-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]-phenylmethylidene]dibenzothiophene-4-carboximidamide
PubChem CID155789203
Molecular FormulaC47H30N4S
Molecular Weight682.85 g/mol
Exact Mass682.22
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]-phenylmethylidene]dibenzothiophene-4-carboximidamide
SMILES[H]/N=C(/N=C(/N=C/c1ccc(N2c3cc4ccccc4cc3-c3cccc4cccc2c34)cc1)c1ccccc1)c1cccc2c1sc1ccccc12
InChIInChI=1S/C47H30N4S/c48-46(39-20-10-19-38-36-17-6-7-22-43(36)52-45(38)39)50-47(32-11-2-1-3-12-32)49-29-30-23-25-35(26-24-30)51-41-21-9-16-31-15-8-18-37(44(31)41)40-27-33-13-4-5-14-34(33)28-42(40)51/h1-29,48H/b48-46+,49-29+,50-47+
InChIKeySFPAKHKNIZRQTM-PZSBXBAZSA-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 ≤ 500682.85
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]-phenylmethylidene]dibenzothiophene-4-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]-(2,3,4,5,6-pentadeuteriophenyl)methylidene]dibenzothiophene-3-carboximidamide
CID 155788796
N-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide
CID 177256907
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
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
N-[dibenzothiophen-4-yl-[[3-(1-pyridin-4-ylindazol-3-yl)phenyl]methylideneamino]methylidene]dibenzothiophene-4-carboximidamide
CID 176869700
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-[phenyl-[[8-(6-phenyldibenzothiophen-1-yl)dibenzofuran-1-yl]methylideneamino]methylidene]benzenecarboximidamide
CID 156643465
8-(12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-12-yl)-N-(dibenzothiophen-4-ylmethylidene)naphtho[1,2-b][1]benzothiole-10-carboximidamide
CID 155040222
4-(3-carbazol-9-ylcarbazol-9-yl)-N-[[(3,5-diphenylphenyl)methylideneamino]-phenylmethylidene]-3,5-diphenylbenzenecarboximidamide
CID 167401485
7-benzo[b]carbazol-5-yl-N'-(9,9-dimethylfluorene-2-carboximidoyl)-N-[(3,5-diphenylphenyl)methylidene]dibenzothiophene-1-carboximidamide
CID 170412651
8-(4-dibenzothiophen-1-yl-6-dibenzothiophen-2-yl-1,3,5-triazin-2-yl)-8-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 155788999
2-(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)-4-quinolin-8-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 155788879

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]-phenylmethylidene]dibenzothiophene-4-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]-phenylmethylidene]dibenzothiophene-4-carboximidamide (CID 155789203) 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]-phenylmethylidene]dibenzothiophene-4-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]-phenylmethylidene]dibenzothiophene-4-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]-phenylmethylidene]dibenzothiophene-4-carboximidamide is [H]/N=C(/N=C(/N=C/c1ccc(N2c3cc4ccccc4cc3-c3cccc4cccc2c34)cc1)c1ccccc1)c1cccc2c1sc1ccccc12.
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]-phenylmethylidene]dibenzothiophene-4-carboximidamide?
The InChIKey is SFPAKHKNIZRQTM-PZSBXBAZSA-N. The full InChI is InChI=1S/C47H30N4S/c48-46(39-20-10-19-38-36-17-6-7-22-43(36)52-45(38)39)50-47(32-11-2-1-3-12-32)49-29-30-23-25-35(26-24-30)51-41-21-9-16-31-15-8-18-37(44(31)41)40-27-33-13-4-5-14-34(33)28-42(40)51/h1-29,48H/b48-46+,49-29+,50-47+.
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]-phenylmethylidene]dibenzothiophene-4-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]-phenylmethylidene]dibenzothiophene-4-carboximidamide has a molecular weight of 682.85 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]-phenylmethylidene]dibenzothiophene-4-carboximidamide is sourced from PubChem (CID 155789203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).