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

C50H29N3S2 — CID 155040222

IUPAC8-(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
SMILES[H]/N=C(\N=C\c1cccc2c1sc1ccccc12)c1cc(-n2c3cc4ccccc4cc3c3cc4ccccc4cc32)cc2c1sc1c3ccccc3ccc21
InChIInChI=1S/C50H29N3S2/c51-50(52-28-34-15-9-18-38-37-17-7-8-19-46(37)54-47(34)38)43-27-35(26-42-39-21-20-29-10-5-6-16-36(29)48(39)55-49(42)43)53-44-24-32-13-3-1-11-30(32)22-40(44)41-23-31-12-2-4-14-33(31)25-45(41)53/h1-28,51H/b51-50-,52-28+
InChIKeyHMHPKNRIZWHSRH-PWOBPVHLSA-N
MW735.94 g/mol
LogP14.42
Rot. Bonds3

About 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

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 (PubChem CID 155040222) has the molecular formula C50H29N3S2 and a molecular weight of 735.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID155040222
Molecular FormulaC50H29N3S2
Molecular Weight735.94 g/mol
Exact Mass735.18
IUPAC Name8-(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
SMILES[H]/N=C(\N=C\c1cccc2c1sc1ccccc12)c1cc(-n2c3cc4ccccc4cc3c3cc4ccccc4cc32)cc2c1sc1c3ccccc3ccc21
InChIInChI=1S/C50H29N3S2/c51-50(52-28-34-15-9-18-38-37-17-7-8-19-46(37)54-47(34)38)43-27-35(26-42-39-21-20-29-10-5-6-16-36(29)48(39)55-49(42)43)53-44-24-32-13-3-1-11-30(32)22-40(44)41-23-31-12-2-4-14-33(31)25-45(41)53/h1-28,51H/b51-50-,52-28+
InChIKeyHMHPKNRIZWHSRH-PWOBPVHLSA-N
XLogP14.42
TPSA41.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.94
LogP ≤ 514.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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-[(naphtho[1,2-b][1]benzothiol-1-ylmethylideneamino)-phenylmethylidene]dibenzofuran-1-carboximidamide
CID 177256907
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
2-(9-dibenzothiophen-4-ylcarbazol-3-yl)-5-naphthalen-2-ylbenzo[b]carbazole
CID 167243986
5-dibenzothiophen-4-yl-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
CID 167243841
N-[amino(phenyl)methylidene]-3-(2-dibenzothiophen-4-ylcarbazol-9-yl)benzenecarboximidamide
CID 170131493
22-dibenzothiophen-4-yl-12-phenyl-12,22-diazahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 122465489
5-[2-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621086
(2-carbazol-9-yldibenzothiophen-4-yl)boronic acid
CID 140799194
5-[3-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621277
3-benzo[c]carbazol-7-yl-5-[5-(4-dibenzothiophen-4-ylquinazolin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 146375598
2-[(1Z)-buta-1,3-dienyl]-3-methyl-12-naphthalen-1-yl-[1]benzothiolo[2,3-a]carbazole
CID 138623976
N-[4-(2-benzo[b]carbazol-5-yldibenzothiophen-4-yl)phenyl]-N-naphthalen-1-yldibenzothiophen-2-amine
CID 156521135

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [H]/N=C(\N=C\c1cccc2c1sc1ccccc12)c1cc(-n2c3cc4ccccc4cc3c3cc4ccccc4cc32)cc2c1sc1c3ccccc3ccc21.
What is the InChIKey of 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?
The InChIKey is HMHPKNRIZWHSRH-PWOBPVHLSA-N. The full InChI is InChI=1S/C50H29N3S2/c51-50(52-28-34-15-9-18-38-37-17-7-8-19-46(37)54-47(34)38)43-27-35(26-42-39-21-20-29-10-5-6-16-36(29)48(39)55-49(42)43)53-44-24-32-13-3-1-11-30(32)22-40(44)41-23-31-12-2-4-14-33(31)25-45(41)53/h1-28,51H/b51-50-,52-28+.
What are the key properties of 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?
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 has a molecular weight of 735.94 g/mol, XLogP of 14.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155040222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).