N-[2-(1-phenylethylideneamino)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-16-amine

C37H27N3 — CID 155020513

IUPACN-[2-(1-phenylethylideneamino)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-16-amine
SMILESC/C(=N/c1ccccc1Nn1c2ccccc2c2cc3c(cc21)Cc1ccc2ccccc2c1-3)c1ccccc1
InChIInChI=1S/C37H27N3/c1-24(25-11-3-2-4-12-25)38-33-16-8-9-17-34(33)39-40-35-18-10-7-15-30(35)32-23-31-28(22-36(32)40)21-27-20-19-26-13-5-6-14-29(26)37(27)31/h2-20,22-23,39H,21H2,1H3/b38-24-
InChIKeyPXWOJABLPUUBCQ-CKJBABAKSA-N
MW513.64 g/mol
LogP9.53
Rot. Bonds4

About N-[2-(1-phenylethylideneamino)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-16-amine

N-[2-(1-phenylethylideneamino)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-16-amine (PubChem CID 155020513) has the molecular formula C37H27N3 and a molecular weight of 513.64 g/mol. Its IUPAC name is N-[2-(1-phenylethylideneamino)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-16-amine.

Molecular Properties

Compound NameN-[2-(1-phenylethylideneamino)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-16-amine
PubChem CID155020513
Molecular FormulaC37H27N3
Molecular Weight513.64 g/mol
Exact Mass513.22
IUPAC NameN-[2-(1-phenylethylideneamino)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-16-amine
SMILESC/C(=N/c1ccccc1Nn1c2ccccc2c2cc3c(cc21)Cc1ccc2ccccc2c1-3)c1ccccc1
InChIInChI=1S/C37H27N3/c1-24(25-11-3-2-4-12-25)38-33-16-8-9-17-34(33)39-40-35-18-10-7-15-30(35)32-23-31-28(22-36(32)40)21-27-20-19-26-13-5-6-14-29(26)37(27)31/h2-20,22-23,39H,21H2,1H3/b38-24-
InChIKeyPXWOJABLPUUBCQ-CKJBABAKSA-N
XLogP9.53
TPSA29.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(1-phenylethylideneamino)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-16-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-phenylethylideneamino)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-16-amine?
The IUPAC name of N-[2-(1-phenylethylideneamino)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-16-amine (CID 155020513) is N-[2-(1-phenylethylideneamino)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-16-amine.
What is the SMILES notation for N-[2-(1-phenylethylideneamino)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-16-amine?
The canonical SMILES for N-[2-(1-phenylethylideneamino)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-16-amine is C/C(=N/c1ccccc1Nn1c2ccccc2c2cc3c(cc21)Cc1ccc2ccccc2c1-3)c1ccccc1.
What is the InChIKey of N-[2-(1-phenylethylideneamino)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-16-amine?
The InChIKey is PXWOJABLPUUBCQ-CKJBABAKSA-N. The full InChI is InChI=1S/C37H27N3/c1-24(25-11-3-2-4-12-25)38-33-16-8-9-17-34(33)39-40-35-18-10-7-15-30(35)32-23-31-28(22-36(32)40)21-27-20-19-26-13-5-6-14-29(26)37(27)31/h2-20,22-23,39H,21H2,1H3/b38-24-.
What are the key properties of N-[2-(1-phenylethylideneamino)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-16-amine?
N-[2-(1-phenylethylideneamino)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-16-amine has a molecular weight of 513.64 g/mol, XLogP of 9.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-phenylethylideneamino)phenyl]-16-azahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15(23),17,19,21-undecaen-16-amine is sourced from PubChem (CID 155020513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).