N-[(3-phenylphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine

C27H20N6 — CID 46929112

IUPACN-[(3-phenylphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
SMILESc1ccc(-c2cccc(CNc3ncc4c(n3)-c3cccnc3Nc3cnccc3-4)c2)cc1
InChIInChI=1S/C27H20N6/c1-2-7-19(8-3-1)20-9-4-6-18(14-20)15-30-27-31-16-23-21-11-13-28-17-24(21)32-26-22(25(23)33-27)10-5-12-29-26/h1-14,16-17H,15H2,(H,29,32)(H,30,31,33)
InChIKeyLTKFOIFZMRVWBF-UHFFFAOYSA-N
MW428.50 g/mol
LogP5.94
Rot. Bonds4

About N-[(3-phenylphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine

N-[(3-phenylphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine (PubChem CID 46929112) has the molecular formula C27H20N6 and a molecular weight of 428.50 g/mol. Its IUPAC name is N-[(3-phenylphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine.

Molecular Properties

Compound NameN-[(3-phenylphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
PubChem CID46929112
Molecular FormulaC27H20N6
Molecular Weight428.50 g/mol
Exact Mass428.17
IUPAC NameN-[(3-phenylphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine
SMILESc1ccc(-c2cccc(CNc3ncc4c(n3)-c3cccnc3Nc3cnccc3-4)c2)cc1
InChIInChI=1S/C27H20N6/c1-2-7-19(8-3-1)20-9-4-6-18(14-20)15-30-27-31-16-23-21-11-13-28-17-24(21)32-26-22(25(23)33-27)10-5-12-29-26/h1-14,16-17H,15H2,(H,29,32)(H,30,31,33)
InChIKeyLTKFOIFZMRVWBF-UHFFFAOYSA-N
XLogP5.94
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3-phenylphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3-phenylphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?
The IUPAC name of N-[(3-phenylphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine (CID 46929112) is N-[(3-phenylphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine.
What is the SMILES notation for N-[(3-phenylphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?
The canonical SMILES for N-[(3-phenylphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine is c1ccc(-c2cccc(CNc3ncc4c(n3)-c3cccnc3Nc3cnccc3-4)c2)cc1.
What is the InChIKey of N-[(3-phenylphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?
The InChIKey is LTKFOIFZMRVWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N6/c1-2-7-19(8-3-1)20-9-4-6-18(14-20)15-30-27-31-16-23-21-11-13-28-17-24(21)32-26-22(25(23)33-27)10-5-12-29-26/h1-14,16-17H,15H2,(H,29,32)(H,30,31,33).
What are the key properties of N-[(3-phenylphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine?
N-[(3-phenylphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine has a molecular weight of 428.50 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-phenylphenyl)methyl]-3,5,11,14,16-pentazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-4-amine is sourced from PubChem (CID 46929112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).