N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine

C33H23N5O2 — CID 136683340

IUPACN-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C33H23N5O2/c39-38(40)24-13-11-23(12-14-24)34-33-29-19-17-27(36-29)31(21-7-3-1-4-8-21)25-15-16-26(35-25)32(22-9-5-2-6-10-22)28-18-20-30(33)37-28/h1-20,34-36H/b31-25-,31-27-,32-26+,32-28+,33-29+,33-30+
InChIKeyUHUHYNLMAIDRNY-OIURFGHHSA-N
MW521.58 g/mol
LogP8.64
Rot. Bonds5

About N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine

N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine (PubChem CID 136683340) has the molecular formula C33H23N5O2 and a molecular weight of 521.58 g/mol. Its IUPAC name is N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine.

Molecular Properties

Compound NameN-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine
PubChem CID136683340
Molecular FormulaC33H23N5O2
Molecular Weight521.58 g/mol
Exact Mass521.19
IUPAC NameN-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine
SMILESO=[N+]([O-])c1ccc(Nc2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4ccc2[nH]4)C=C3)cc1
InChIInChI=1S/C33H23N5O2/c39-38(40)24-13-11-23(12-14-24)34-33-29-19-17-27(36-29)31(21-7-3-1-4-8-21)25-15-16-26(35-25)32(22-9-5-2-6-10-22)28-18-20-30(33)37-28/h1-20,34-36H/b31-25-,31-27-,32-26+,32-28+,33-29+,33-30+
InChIKeyUHUHYNLMAIDRNY-OIURFGHHSA-N
XLogP8.64
TPSA99.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.58
LogP ≤ 58.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine with MolForge

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Related Compounds

2,7,12-tris(4-nitrophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102079866
N-(4-chlorophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin-5-amine
CID 135909496
5-N,15-N-bis(4-methylphenyl)-10,20-diphenyl-21,23-dihydroporphyrin-5,15-diamine
CID 135909432
5,10,15-tris(2,6-dichlorophenyl)-20-(4-nitrophenyl)-21,23-dihydroporphyrin
CID 141330427
5,15-bis(4-methoxyphenyl)-10,20-bis(4-nitrophenyl)-21,23-dihydroporphyrin
CID 135496782
5-(1-methylpyridin-1-ium-4-yl)-10,15,20-tris(4-nitrophenyl)-21,23-dihydroporphyrin
CID 155923984
5,20-bis(1-methylpyridin-1-ium-4-yl)-10,15-bis(4-nitrophenyl)-21,23-dihydroporphyrin dichloride
CID 135474876
4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10328252
2,3,12,13-tetrabromo-5-(4-nitrophenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 136764923
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
1-(4-nitrophenyl)-N-[4-[10,15,20-tris[4-[(4-nitrophenyl)methylideneamino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methanimine
CID 102431151
11-(4-methylphenyl)-6,16-bis(4-nitrophenyl)-21-thia-20,22,23-triazapentacyclo[15.2.1.12,5.17,10.112,15]tricosa-1,3,5(23),6,8,10,12,14,16,18-decaene
CID 135936904

Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine?
The IUPAC name of N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine (CID 136683340) is N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine.
What is the SMILES notation for N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine?
The canonical SMILES for N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine is O=[N+]([O-])c1ccc(Nc2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4ccc2[nH]4)C=C3)cc1.
What is the InChIKey of N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine?
The InChIKey is UHUHYNLMAIDRNY-OIURFGHHSA-N. The full InChI is InChI=1S/C33H23N5O2/c39-38(40)24-13-11-23(12-14-24)34-33-29-19-17-27(36-29)31(21-7-3-1-4-8-21)25-15-16-26(35-25)32(22-9-5-2-6-10-22)28-18-20-30(33)37-28/h1-20,34-36H/b31-25-,31-27-,32-26+,32-28+,33-29+,33-30+.
What are the key properties of N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine?
N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine has a molecular weight of 521.58 g/mol, XLogP of 8.64, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-7,12-diphenyl-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1,3,5,7,9,11,13(16),14-octaen-2-amine is sourced from PubChem (CID 136683340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).