(Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine

C37H28N2O2 — CID 138574374

IUPAC(Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine
SMILES[H]/N=C(/C=C\C(=N/[H])c1ccccc1-c1cccc2c1Oc1cc3c(cc1O2)C(C)(C)c1ccccc1-3)c1ccccc1
InChIInChI=1S/C37H28N2O2/c1-37(2)29-17-9-8-14-25(29)28-21-34-35(22-30(28)37)40-33-18-10-16-27(36(33)41-34)24-13-6-7-15-26(24)32(39)20-19-31(38)23-11-4-3-5-12-23/h3-22,38-39H,1-2H3/b20-19-,38-31-,39-32+
InChIKeyIHPPIGQBBLZWEU-INVSMVASSA-N
MW532.64 g/mol
LogP9.55
Rot. Bonds5

About (Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine

(Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine (PubChem CID 138574374) has the molecular formula C37H28N2O2 and a molecular weight of 532.64 g/mol. Its IUPAC name is (Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine.

Molecular Properties

Compound Name(Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine
PubChem CID138574374
Molecular FormulaC37H28N2O2
Molecular Weight532.64 g/mol
Exact Mass532.22
IUPAC Name(Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine
SMILES[H]/N=C(/C=C\C(=N/[H])c1ccccc1-c1cccc2c1Oc1cc3c(cc1O2)C(C)(C)c1ccccc1-3)c1ccccc1
InChIInChI=1S/C37H28N2O2/c1-37(2)29-17-9-8-14-25(29)28-21-34-35(22-30(28)37)40-33-18-10-16-27(36(33)41-34)24-13-6-7-15-26(24)32(39)20-19-31(38)23-11-4-3-5-12-23/h3-22,38-39H,1-2H3/b20-19-,38-31-,39-32+
InChIKeyIHPPIGQBBLZWEU-INVSMVASSA-N
XLogP9.55
TPSA66.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 59.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine with MolForge

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Related Compounds

2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile
CID 138573810
benzenecarboximidoyl 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)benzenecarboximidate
CID 138573508
(Z)-1-(9,9-dimethylthioxanthen-4-yl)-4-phenylbut-2-ene-1,4-diimine
CID 166908754
2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-16-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 138573902
benzenecarboximidoyl 3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)benzenecarboximidate
CID 138573332
benzenecarboximidoyl 3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-17-yl)benzenecarboximidate
CID 138574131
2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)quinoline
CID 138573520
2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-16-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 138573730
2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 138574103
2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 138573858
(Z)-1-(9,9-dimethylthioxanthen-2-yl)-4-phenylbut-2-ene-1,4-diimine
CID 166908314
benzenecarboximidoyl 4-(9,9-dimethylxanthen-4-yl)benzenecarboximidate
CID 166908674

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine?
The IUPAC name of (Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine (CID 138574374) is (Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine.
What is the SMILES notation for (Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine?
The canonical SMILES for (Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine is [H]/N=C(/C=C\C(=N/[H])c1ccccc1-c1cccc2c1Oc1cc3c(cc1O2)C(C)(C)c1ccccc1-3)c1ccccc1.
What is the InChIKey of (Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine?
The InChIKey is IHPPIGQBBLZWEU-INVSMVASSA-N. The full InChI is InChI=1S/C37H28N2O2/c1-37(2)29-17-9-8-14-25(29)28-21-34-35(22-30(28)37)40-33-18-10-16-27(36(33)41-34)24-13-6-7-15-26(24)32(39)20-19-31(38)23-11-4-3-5-12-23/h3-22,38-39H,1-2H3/b20-19-,38-31-,39-32+.
What are the key properties of (Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine?
(Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine has a molecular weight of 532.64 g/mol, XLogP of 9.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine is sourced from PubChem (CID 138574374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).