1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene

C54H48N4 — CID 145272796

IUPAC1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene
SMILESC/C(=N\NCc1cccc(-n2c3c(c4cc5c(cc42)-c2ccccc2-n2c4ccccc4c4cccc-5c42)CCC=C3)c1)c1ccccc1.CC.Cc1ccccc1
InChIInChI=1S/C45H34N4.C7H8.C2H6/c1-29(31-14-3-2-4-15-31)47-46-28-30-13-11-16-32(25-30)48-41-22-8-7-19-35(41)40-26-38-37-21-12-20-36-33-17-5-9-23-42(33)49(45(36)37)43-24-10-6-18-34(43)39(38)27-44(40)48;1-7-5-3-2-4-6-7;1-2/h2-6,8-18,20-27,46H,7,19,28H2,1H3;2-6H,1H3;1-2H3/b47-29+;;
InChIKeyPCNLVLDHDRQHMN-KBGHISSJSA-N
MW753.01 g/mol
LogP13.87
Rot. Bonds5

About 1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene

1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene (PubChem CID 145272796) has the molecular formula C54H48N4 and a molecular weight of 753.01 g/mol. Its IUPAC name is 1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene.

Molecular Properties

Compound Name1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene
PubChem CID145272796
Molecular FormulaC54H48N4
Molecular Weight753.01 g/mol
Exact Mass752.39
IUPAC Name1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene
SMILESC/C(=N\NCc1cccc(-n2c3c(c4cc5c(cc42)-c2ccccc2-n2c4ccccc4c4cccc-5c42)CCC=C3)c1)c1ccccc1.CC.Cc1ccccc1
InChIInChI=1S/C45H34N4.C7H8.C2H6/c1-29(31-14-3-2-4-15-31)47-46-28-30-13-11-16-32(25-30)48-41-22-8-7-19-35(41)40-26-38-37-21-12-20-36-33-17-5-9-23-42(33)49(45(36)37)43-24-10-6-18-34(43)39(38)27-44(40)48;1-7-5-3-2-4-6-7;1-2/h2-6,8-18,20-27,46H,7,19,28H2,1H3;2-6H,1H3;1-2H3/b47-29+;;
InChIKeyPCNLVLDHDRQHMN-KBGHISSJSA-N
XLogP13.87
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.01
LogP ≤ 513.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene with MolForge

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Related Compounds

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3-(9-phenyl-5,6-dihydrocarbazol-3-yl)-9-(9,9'-spirobi[fluorene]-4-yl)carbazole
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene?
The IUPAC name of 1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene (CID 145272796) is 1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene.
What is the SMILES notation for 1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene?
The canonical SMILES for 1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene is C/C(=N\NCc1cccc(-n2c3c(c4cc5c(cc42)-c2ccccc2-n2c4ccccc4c4cccc-5c42)CCC=C3)c1)c1ccccc1.CC.Cc1ccccc1.
What is the InChIKey of 1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene?
The InChIKey is PCNLVLDHDRQHMN-KBGHISSJSA-N. The full InChI is InChI=1S/C45H34N4.C7H8.C2H6/c1-29(31-14-3-2-4-15-31)47-46-28-30-13-11-16-32(25-30)48-41-22-8-7-19-35(41)40-26-38-37-21-12-20-36-33-17-5-9-23-42(33)49(45(36)37)43-24-10-6-18-34(43)39(38)27-44(40)48;1-7-5-3-2-4-6-7;1-2/h2-6,8-18,20-27,46H,7,19,28H2,1H3;2-6H,1H3;1-2H3/b47-29+;;.
What are the key properties of 1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene?
1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene has a molecular weight of 753.01 g/mol, XLogP of 13.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(11,21-diazaoctacyclo[19.10.1.02,14.04,12.05,10.015,20.022,27.028,32]dotriaconta-1(31),2(14),3,5(10),8,12,15,17,19,22,24,26,28(32),29-tetradecaen-11-yl)phenyl]-N-[(E)-1-phenylethylideneamino]methanamine;ethane;toluene is sourced from PubChem (CID 145272796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).