3-(12,12-dimethyl-16-azahexacyclo[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)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide

C48H37N3 — CID 167186375

IUPAC3-(12,12-dimethyl-16-azahexacyclo[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)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccccc1)c1cccc(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2c-4ccc3ccccc23)c1)c1ccccc1
InChIInChI=1S/C48H37N3/c1-31(33-16-7-5-8-17-33)49-47(50-32(2)34-18-9-6-10-19-34)36-21-15-22-37(28-36)51-44-25-14-13-24-39(44)42-29-41-40-27-26-35-20-11-12-23-38(35)46(40)48(3,4)43(41)30-45(42)51/h5-30H,1H2,2-4H3/b49-47-,50-32+
InChIKeyOWXMXTWAHHWSNC-UAGBYNPNSA-N
MW655.85 g/mol
LogP12.17
Rot. Bonds5

About 3-(12,12-dimethyl-16-azahexacyclo[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)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide

3-(12,12-dimethyl-16-azahexacyclo[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)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide (PubChem CID 167186375) has the molecular formula C48H37N3 and a molecular weight of 655.85 g/mol. Its IUPAC name is 3-(12,12-dimethyl-16-azahexacyclo[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)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide.

Molecular Properties

Compound Name3-(12,12-dimethyl-16-azahexacyclo[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)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide
PubChem CID167186375
Molecular FormulaC48H37N3
Molecular Weight655.85 g/mol
Exact Mass655.30
IUPAC Name3-(12,12-dimethyl-16-azahexacyclo[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)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide
SMILESC=C(/N=C(\N=C(/C)c1ccccc1)c1cccc(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2c-4ccc3ccccc23)c1)c1ccccc1
InChIInChI=1S/C48H37N3/c1-31(33-16-7-5-8-17-33)49-47(50-32(2)34-18-9-6-10-19-34)36-21-15-22-37(28-36)51-44-25-14-13-24-39(44)42-29-41-40-27-26-35-20-11-12-23-38(35)46(40)48(3,4)43(41)30-45(42)51/h5-30H,1H2,2-4H3/b49-47-,50-32+
InChIKeyOWXMXTWAHHWSNC-UAGBYNPNSA-N
XLogP12.17
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.85
LogP ≤ 512.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(12,12-dimethyl-16-azahexacyclo[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)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide 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

7,7-dimethyl-N'-(1-phenylethenyl)-N-(1-phenylethylidene)indeno[2,1-b]carbazole-5-carboximidamide
CID 154035967
N-[amino(phenyl)methylidene]-3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-N'-methylbenzenecarboximidamide
CID 171812843
N'-(1-phenylethenyl)-N-(1-phenylethylidene)-3-(3,9,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaen-20-yl)benzenecarboximidamide
CID 167096637
9,9-dimethyl-5-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-N'-(1-phenylethenyl)-N-(1-phenylethylidene)xanthene-4-carboximidamide
CID 144782124
17-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene
CID 163649117
12,12-dimethyl-16-(1,3,5-triazin-2-yl)-16-azahexacyclo[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-undecaene
CID 122464208
N'-[N-[[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]methyl]-C-phenylcarbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 142519466
2,10-di(carbazol-9-yl)-12,12-dimethyl-5-phenylindeno[1,2-c]carbazole
CID 59147145
7,7-dimethyl-5-[3-[6-(2-phenylphenyl)pyren-1-yl]phenyl]indeno[2,1-b]carbazole
CID 176780512
12,12-dimethyl-16-naphthalen-2-yl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 122464085
3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21,23,25,27,29,31,33,35-heptadecaene;3,3-dimethyl-7-phenyl-7-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4(16),5,8,10,12,14,18,21(30),22,24,26,28,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.023,28.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21,23,25,27,29,31,33,35-heptadecaene;7,7-dimethyl-3-phenyl-3-azanonacyclo[18.16.0.02,17.04,16.06,14.08,13.021,30.024,29.031,36]hexatriaconta-1(20),2(17),4,6(14),8,10,12,15,18,21(30),22,24,26,28,31,33,35-heptadecaene
CID 158951591
15,15-dimethyl-24-phenyl-11-(4-phenylphenyl)-11,24-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.018,23]heptacosa-1(16),2(14),3,5,7,9,12,17(25),18,20,22,26-dodecaene
CID 166002311

Frequently Asked Questions

What is the IUPAC name of 3-(12,12-dimethyl-16-azahexacyclo[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)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide?
The IUPAC name of 3-(12,12-dimethyl-16-azahexacyclo[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)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide (CID 167186375) is 3-(12,12-dimethyl-16-azahexacyclo[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)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide.
What is the SMILES notation for 3-(12,12-dimethyl-16-azahexacyclo[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)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide?
The canonical SMILES for 3-(12,12-dimethyl-16-azahexacyclo[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)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide is C=C(/N=C(\N=C(/C)c1ccccc1)c1cccc(-n2c3ccccc3c3cc4c(cc32)C(C)(C)c2c-4ccc3ccccc23)c1)c1ccccc1.
What is the InChIKey of 3-(12,12-dimethyl-16-azahexacyclo[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)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide?
The InChIKey is OWXMXTWAHHWSNC-UAGBYNPNSA-N. The full InChI is InChI=1S/C48H37N3/c1-31(33-16-7-5-8-17-33)49-47(50-32(2)34-18-9-6-10-19-34)36-21-15-22-37(28-36)51-44-25-14-13-24-39(44)42-29-41-40-27-26-35-20-11-12-23-38(35)46(40)48(3,4)43(41)30-45(42)51/h5-30H,1H2,2-4H3/b49-47-,50-32+.
What are the key properties of 3-(12,12-dimethyl-16-azahexacyclo[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)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide?
3-(12,12-dimethyl-16-azahexacyclo[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)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide has a molecular weight of 655.85 g/mol, XLogP of 12.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(12,12-dimethyl-16-azahexacyclo[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)-N'-(1-phenylethenyl)-N-(1-phenylethylidene)benzenecarboximidamide is sourced from PubChem (CID 167186375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).