4-(21,21-dimethyl-14-phenyl-10,14-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'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide

C50H40N4 — CID 88914189

IUPAC4-(21,21-dimethyl-14-phenyl-10,14-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'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide
SMILESC=C(/C=C(\N=C(/N)c1ccc(-n2c3ccccc3c3cc4c(cc32)N(c2ccccc2)c2ccccc2C4(C)C)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C50H40N4/c1-34(35-17-7-4-8-18-35)31-44(36-19-9-5-10-20-36)52-49(51)37-27-29-39(30-28-37)53-45-25-15-13-23-40(45)41-32-43-48(33-47(41)53)54(38-21-11-6-12-22-38)46-26-16-14-24-42(46)50(43,2)3/h4-33H,1H2,2-3H3,(H2,51,52)/b44-31-
InChIKeyCNGUWDJNQQGJRY-JUYRPGCLSA-N
MW696.90 g/mol
LogP12.35
Rot. Bonds7

About 4-(21,21-dimethyl-14-phenyl-10,14-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'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide

4-(21,21-dimethyl-14-phenyl-10,14-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'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide (PubChem CID 88914189) has the molecular formula C50H40N4 and a molecular weight of 696.90 g/mol. Its IUPAC name is 4-(21,21-dimethyl-14-phenyl-10,14-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'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-(21,21-dimethyl-14-phenyl-10,14-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'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide
PubChem CID88914189
Molecular FormulaC50H40N4
Molecular Weight696.90 g/mol
Exact Mass696.33
IUPAC Name4-(21,21-dimethyl-14-phenyl-10,14-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'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide
SMILESC=C(/C=C(\N=C(/N)c1ccc(-n2c3ccccc3c3cc4c(cc32)N(c2ccccc2)c2ccccc2C4(C)C)cc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C50H40N4/c1-34(35-17-7-4-8-18-35)31-44(36-19-9-5-10-20-36)52-49(51)37-27-29-39(30-28-37)53-45-25-15-13-23-40(45)41-32-43-48(33-47(41)53)54(38-21-11-6-12-22-38)46-26-16-14-24-42(46)50(43,2)3/h4-33H,1H2,2-3H3,(H2,51,52)/b44-31-
InChIKeyCNGUWDJNQQGJRY-JUYRPGCLSA-N
XLogP12.35
TPSA46.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.90
LogP ≤ 512.35
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-(21,21-dimethyl-14-phenyl-10,14-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'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide with MolForge

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Related Compounds

14-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 66805066
N-[(1Z)-1-[3-[11-(9,9-dimethyl-10-phenylacridin-3-yl)benzo[c]carbazol-7-yl]phenyl]-3-(4-phenylphenyl)buta-1,3-dienyl]-1-phenylprop-2-en-1-imine
CID 134431639
5-(21,21-dimethyl-14-phenyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-10-yl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)benzene-1,3-dicarbonitrile
CID 147984764
(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
14-[4-(9,9-dimethylacridin-10-yl)phenyl]-10-phenylspiro[10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dioxatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]
CID 138577506
9-[4-(9,9-dimethylacridin-10-yl)phenyl]-1-phenylpyrrolo[2,3-b]carbazole
CID 118315064
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
CID 130450658
10-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethyl-2-(9-phenylcarbazol-3-yl)acridine
CID 118528312
17-carbazol-9-yl-30,30-dimethyl-23-phenyl-23-azaheptacyclo[18.12.0.02,7.08,13.014,19.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14(19),15,17,20,22(31),24,26,28-pentadecaene
CID 134428385
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
CID 66805197
11,11,19,19-tetramethyl-15,26-diphenyl-15,26-diazaheptacyclo[14.12.0.02,14.04,12.05,10.018,27.020,25]octacosa-1(28),2,4(12),5,7,9,13,16,18(27),20,22,24-dodecaene
CID 66805110
14-[6-(9,9-dimethylacridin-10-yl)anthracen-2-yl]-10-(4,6-diphenyl-1,3,5-triazin-2-yl)-21,21-dimethyl-10,14-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene
CID 146213528

Frequently Asked Questions

What is the IUPAC name of 4-(21,21-dimethyl-14-phenyl-10,14-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'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide?
The IUPAC name of 4-(21,21-dimethyl-14-phenyl-10,14-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'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide (CID 88914189) is 4-(21,21-dimethyl-14-phenyl-10,14-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'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide.
What is the SMILES notation for 4-(21,21-dimethyl-14-phenyl-10,14-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'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide?
The canonical SMILES for 4-(21,21-dimethyl-14-phenyl-10,14-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'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide is C=C(/C=C(\N=C(/N)c1ccc(-n2c3ccccc3c3cc4c(cc32)N(c2ccccc2)c2ccccc2C4(C)C)cc1)c1ccccc1)c1ccccc1.
What is the InChIKey of 4-(21,21-dimethyl-14-phenyl-10,14-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'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide?
The InChIKey is CNGUWDJNQQGJRY-JUYRPGCLSA-N. The full InChI is InChI=1S/C50H40N4/c1-34(35-17-7-4-8-18-35)31-44(36-19-9-5-10-20-36)52-49(51)37-27-29-39(30-28-37)53-45-25-15-13-23-40(45)41-32-43-48(33-47(41)53)54(38-21-11-6-12-22-38)46-26-16-14-24-42(46)50(43,2)3/h4-33H,1H2,2-3H3,(H2,51,52)/b44-31-.
What are the key properties of 4-(21,21-dimethyl-14-phenyl-10,14-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'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide?
4-(21,21-dimethyl-14-phenyl-10,14-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'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide has a molecular weight of 696.90 g/mol, XLogP of 12.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(21,21-dimethyl-14-phenyl-10,14-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'-[(1Z)-1,3-diphenylbuta-1,3-dienyl]benzenecarboximidamide is sourced from PubChem (CID 88914189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).