(2Z)-5-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N-(1-phenylethenyl)-2-(1-phenylethylidene)-1-benzofuran-3-imine

C51H39N3O — CID 167232827

IUPAC(2Z)-5-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N-(1-phenylethenyl)-2-(1-phenylethylidene)-1-benzofuran-3-imine
SMILESC=C(/N=C1C(=C(\C)c2ccccc2)/Oc2ccc(-n3c4ccccc4c4cc5c(cc43)C(C)(C)c3ccccc3N5c3ccccc3)cc2/1)c1ccccc1
InChIInChI=1S/C51H39N3O/c1-33(35-18-8-5-9-19-35)50-49(52-34(2)36-20-10-6-11-21-36)41-30-38(28-29-48(41)55-50)54-44-26-16-14-24-39(44)40-31-47-43(32-46(40)54)51(3,4)42-25-15-17-27-45(42)53(47)37-22-12-7-13-23-37/h5-32H,2H2,1,3-4H3/b50-33-,52-49+
InChIKeyIKEBMHQXSJACNH-UXHGWXAASA-N
MW709.89 g/mol
LogP13.18
Rot. Bonds5

About (2Z)-5-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N-(1-phenylethenyl)-2-(1-phenylethylidene)-1-benzofuran-3-imine

(2Z)-5-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N-(1-phenylethenyl)-2-(1-phenylethylidene)-1-benzofuran-3-imine (PubChem CID 167232827) has the molecular formula C51H39N3O and a molecular weight of 709.89 g/mol. Its IUPAC name is (2Z)-5-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N-(1-phenylethenyl)-2-(1-phenylethylidene)-1-benzofuran-3-imine.

Molecular Properties

Compound Name(2Z)-5-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N-(1-phenylethenyl)-2-(1-phenylethylidene)-1-benzofuran-3-imine
PubChem CID167232827
Molecular FormulaC51H39N3O
Molecular Weight709.89 g/mol
Exact Mass709.31
IUPAC Name(2Z)-5-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N-(1-phenylethenyl)-2-(1-phenylethylidene)-1-benzofuran-3-imine
SMILESC=C(/N=C1C(=C(\C)c2ccccc2)/Oc2ccc(-n3c4ccccc4c4cc5c(cc43)C(C)(C)c3ccccc3N5c3ccccc3)cc2/1)c1ccccc1
InChIInChI=1S/C51H39N3O/c1-33(35-18-8-5-9-19-35)50-49(52-34(2)36-20-10-6-11-21-36)41-30-38(28-29-48(41)55-50)54-44-26-16-14-24-39(44)40-31-47-43(32-46(40)54)51(3,4)42-25-15-17-27-45(42)53(47)37-22-12-7-13-23-37/h5-32H,2H2,1,3-4H3/b50-33-,52-49+
InChIKeyIKEBMHQXSJACNH-UXHGWXAASA-N
XLogP13.18
TPSA29.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.89
LogP ≤ 513.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-5-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N-(1-phenylethenyl)-2-(1-phenylethylidene)-1-benzofuran-3-imine with MolForge

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Related Compounds

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CID 146580601
10,10,21,21-tetramethyl-14-(9-phenylcarbazol-3-yl)-14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
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14,14-dimethyl-10-phenyl-21-[4-(1-phenylbenzimidazol-2-yl)phenyl]-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
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CID 58609318
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29-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-22,22,33,33-tetramethyl-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
CID 140926861
10'-phenyl-10-(9-phenylcarbazol-3-yl)spiro[21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-14,9'-acridine]
CID 134351848

Frequently Asked Questions

What is the IUPAC name of (2Z)-5-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N-(1-phenylethenyl)-2-(1-phenylethylidene)-1-benzofuran-3-imine?
The IUPAC name of (2Z)-5-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N-(1-phenylethenyl)-2-(1-phenylethylidene)-1-benzofuran-3-imine (CID 167232827) is (2Z)-5-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N-(1-phenylethenyl)-2-(1-phenylethylidene)-1-benzofuran-3-imine.
What is the SMILES notation for (2Z)-5-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N-(1-phenylethenyl)-2-(1-phenylethylidene)-1-benzofuran-3-imine?
The canonical SMILES for (2Z)-5-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N-(1-phenylethenyl)-2-(1-phenylethylidene)-1-benzofuran-3-imine is C=C(/N=C1C(=C(\C)c2ccccc2)/Oc2ccc(-n3c4ccccc4c4cc5c(cc43)C(C)(C)c3ccccc3N5c3ccccc3)cc2/1)c1ccccc1.
What is the InChIKey of (2Z)-5-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N-(1-phenylethenyl)-2-(1-phenylethylidene)-1-benzofuran-3-imine?
The InChIKey is IKEBMHQXSJACNH-UXHGWXAASA-N. The full InChI is InChI=1S/C51H39N3O/c1-33(35-18-8-5-9-19-35)50-49(52-34(2)36-20-10-6-11-21-36)41-30-38(28-29-48(41)55-50)54-44-26-16-14-24-39(44)40-31-47-43(32-46(40)54)51(3,4)42-25-15-17-27-45(42)53(47)37-22-12-7-13-23-37/h5-32H,2H2,1,3-4H3/b50-33-,52-49+.
What are the key properties of (2Z)-5-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N-(1-phenylethenyl)-2-(1-phenylethylidene)-1-benzofuran-3-imine?
(2Z)-5-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N-(1-phenylethenyl)-2-(1-phenylethylidene)-1-benzofuran-3-imine has a molecular weight of 709.89 g/mol, XLogP of 13.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-5-(14,14-dimethyl-21-phenyl-10,21-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-N-(1-phenylethenyl)-2-(1-phenylethylidene)-1-benzofuran-3-imine is sourced from PubChem (CID 167232827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).