N,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine

C36H24N2 — CID 166849711

IUPACN,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c([nH]c4c5ccccc5c5ccccc5c34)c3ccccc23)cc1
InChIInChI=1S/C36H24N2/c1-3-13-24(14-4-1)38(25-15-5-2-6-16-25)33-23-32-34-29-20-10-7-17-26(29)27-18-8-11-21-30(27)36(34)37-35(32)31-22-12-9-19-28(31)33/h1-23,37H
InChIKeyOUQITTTUMLXZGR-UHFFFAOYSA-N
MW484.60 g/mol
LogP10.25
Rot. Bonds3

About N,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine

N,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine (PubChem CID 166849711) has the molecular formula C36H24N2 and a molecular weight of 484.60 g/mol. Its IUPAC name is N,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine.

Molecular Properties

Compound NameN,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine
PubChem CID166849711
Molecular FormulaC36H24N2
Molecular Weight484.60 g/mol
Exact Mass484.19
IUPAC NameN,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c([nH]c4c5ccccc5c5ccccc5c34)c3ccccc23)cc1
InChIInChI=1S/C36H24N2/c1-3-13-24(14-4-1)38(25-15-5-2-6-16-25)33-23-32-34-29-20-10-7-17-26(29)27-18-8-11-21-30(27)36(34)37-35(32)31-22-12-9-19-28(31)33/h1-23,37H
InChIKeyOUQITTTUMLXZGR-UHFFFAOYSA-N
XLogP10.25
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 510.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine?
The IUPAC name of N,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine (CID 166849711) is N,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine.
What is the SMILES notation for N,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine?
The canonical SMILES for N,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine is c1ccc(N(c2ccccc2)c2cc3c([nH]c4c5ccccc5c5ccccc5c34)c3ccccc23)cc1.
What is the InChIKey of N,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine?
The InChIKey is OUQITTTUMLXZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2/c1-3-13-24(14-4-1)38(25-15-5-2-6-16-25)33-23-32-34-29-20-10-7-17-26(29)27-18-8-11-21-30(27)36(34)37-35(32)31-22-12-9-19-28(31)33/h1-23,37H.
What are the key properties of N,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine?
N,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine has a molecular weight of 484.60 g/mol, XLogP of 10.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-25-azahexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaen-17-amine is sourced from PubChem (CID 166849711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).