4-(4-methylphenyl)-24-(4-nitrophenyl)-3-oxa-5,14,19,20-tetrazahexacyclo[11.11.0.02,6.07,12.015,23.018,22]tetracosa-1(24),2(6),4,7,9,11,13,15(23),16,18(22),20-undecaene

C32H19N5O3 — CID 102498972

IUPAC4-(4-methylphenyl)-24-(4-nitrophenyl)-3-oxa-5,14,19,20-tetrazahexacyclo[11.11.0.02,6.07,12.015,23.018,22]tetracosa-1(24),2(6),4,7,9,11,13,15(23),16,18(22),20-undecaene
SMILESCc1ccc(-c2nc3c4ccccc4c4nc5ccc6[nH]ncc6c5c(-c5ccc([N+](=O)[O-])cc5)c4c3o2)cc1
InChIInChI=1S/C32H19N5O3/c1-17-6-8-19(9-7-17)32-35-30-22-5-3-2-4-21(22)29-28(31(30)40-32)26(18-10-12-20(13-11-18)37(38)39)27-23-16-33-36-24(23)14-15-25(27)34-29/h2-16H,1H3,(H,33,36)
InChIKeyWHZWAZDTHCYXAE-UHFFFAOYSA-N
MW521.54 g/mol
LogP8.11
Rot. Bonds3

About 4-(4-methylphenyl)-24-(4-nitrophenyl)-3-oxa-5,14,19,20-tetrazahexacyclo[11.11.0.02,6.07,12.015,23.018,22]tetracosa-1(24),2(6),4,7,9,11,13,15(23),16,18(22),20-undecaene

4-(4-methylphenyl)-24-(4-nitrophenyl)-3-oxa-5,14,19,20-tetrazahexacyclo[11.11.0.02,6.07,12.015,23.018,22]tetracosa-1(24),2(6),4,7,9,11,13,15(23),16,18(22),20-undecaene (PubChem CID 102498972) has the molecular formula C32H19N5O3 and a molecular weight of 521.54 g/mol. Its IUPAC name is 4-(4-methylphenyl)-24-(4-nitrophenyl)-3-oxa-5,14,19,20-tetrazahexacyclo[11.11.0.02,6.07,12.015,23.018,22]tetracosa-1(24),2(6),4,7,9,11,13,15(23),16,18(22),20-undecaene.

Molecular Properties

Compound Name4-(4-methylphenyl)-24-(4-nitrophenyl)-3-oxa-5,14,19,20-tetrazahexacyclo[11.11.0.02,6.07,12.015,23.018,22]tetracosa-1(24),2(6),4,7,9,11,13,15(23),16,18(22),20-undecaene
PubChem CID102498972
Molecular FormulaC32H19N5O3
Molecular Weight521.54 g/mol
Exact Mass521.15
IUPAC Name4-(4-methylphenyl)-24-(4-nitrophenyl)-3-oxa-5,14,19,20-tetrazahexacyclo[11.11.0.02,6.07,12.015,23.018,22]tetracosa-1(24),2(6),4,7,9,11,13,15(23),16,18(22),20-undecaene
SMILESCc1ccc(-c2nc3c4ccccc4c4nc5ccc6[nH]ncc6c5c(-c5ccc([N+](=O)[O-])cc5)c4c3o2)cc1
InChIInChI=1S/C32H19N5O3/c1-17-6-8-19(9-7-17)32-35-30-22-5-3-2-4-21(22)29-28(31(30)40-32)26(18-10-12-20(13-11-18)37(38)39)27-23-16-33-36-24(23)14-15-25(27)34-29/h2-16H,1H3,(H,33,36)
InChIKeyWHZWAZDTHCYXAE-UHFFFAOYSA-N
XLogP8.11
TPSA110.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.54
LogP ≤ 58.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(4-methylphenyl)-24-(4-nitrophenyl)-3-oxa-5,14,19,20-tetrazahexacyclo[11.11.0.02,6.07,12.015,23.018,22]tetracosa-1(24),2(6),4,7,9,11,13,15(23),16,18(22),20-undecaene with MolForge

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Related Compounds

N-[4-[4-(6-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]naphthalene-1-carboxamide
CID 10182000
N-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2,2-diphenylacetamide
CID 21956558
[6-[[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]carbamoyl]naphthalen-2-yl] acetate
CID 21956587
4-methyl-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-3-nitrobenzamide
CID 21956629
N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 21956664
5-acetamido-N-[4-[4-(5-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-2-nitrobenzamide
CID 21956672
[6-[[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]carbamoyl]naphthalen-2-yl] acetate
CID 21956737
N-[4-[4-(4-methyl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]naphthalene-1-carboxamide
CID 21956796
(6aR,12aS)-9-[4-(1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]-12-methoxy-7,7-dimethyl-6a,12a-dihydro-6H-chromeno[4,3-b]quinoline
CID 69095283
N-[3-(4-benzo[f][1,3]benzoxazol-2-yl-1H-pyrazol-5-yl)phenyl]-2-phenylacetamide
CID 69658550
acetyl-[3-[4-(4-methyl-7-propan-2-yl-1,3-benzoxazol-2-yl)-1H-pyrazol-5-yl]phenyl]-diphenylazanium
CID 69658821
N-[3-(4-benzo[f][1,3]benzoxazol-2-yl-1H-pyrazol-5-yl)phenyl]-1,2-oxazole-5-carboxamide
CID 69658914

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenyl)-24-(4-nitrophenyl)-3-oxa-5,14,19,20-tetrazahexacyclo[11.11.0.02,6.07,12.015,23.018,22]tetracosa-1(24),2(6),4,7,9,11,13,15(23),16,18(22),20-undecaene?
The IUPAC name of 4-(4-methylphenyl)-24-(4-nitrophenyl)-3-oxa-5,14,19,20-tetrazahexacyclo[11.11.0.02,6.07,12.015,23.018,22]tetracosa-1(24),2(6),4,7,9,11,13,15(23),16,18(22),20-undecaene (CID 102498972) is 4-(4-methylphenyl)-24-(4-nitrophenyl)-3-oxa-5,14,19,20-tetrazahexacyclo[11.11.0.02,6.07,12.015,23.018,22]tetracosa-1(24),2(6),4,7,9,11,13,15(23),16,18(22),20-undecaene.
What is the SMILES notation for 4-(4-methylphenyl)-24-(4-nitrophenyl)-3-oxa-5,14,19,20-tetrazahexacyclo[11.11.0.02,6.07,12.015,23.018,22]tetracosa-1(24),2(6),4,7,9,11,13,15(23),16,18(22),20-undecaene?
The canonical SMILES for 4-(4-methylphenyl)-24-(4-nitrophenyl)-3-oxa-5,14,19,20-tetrazahexacyclo[11.11.0.02,6.07,12.015,23.018,22]tetracosa-1(24),2(6),4,7,9,11,13,15(23),16,18(22),20-undecaene is Cc1ccc(-c2nc3c4ccccc4c4nc5ccc6[nH]ncc6c5c(-c5ccc([N+](=O)[O-])cc5)c4c3o2)cc1.
What is the InChIKey of 4-(4-methylphenyl)-24-(4-nitrophenyl)-3-oxa-5,14,19,20-tetrazahexacyclo[11.11.0.02,6.07,12.015,23.018,22]tetracosa-1(24),2(6),4,7,9,11,13,15(23),16,18(22),20-undecaene?
The InChIKey is WHZWAZDTHCYXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19N5O3/c1-17-6-8-19(9-7-17)32-35-30-22-5-3-2-4-21(22)29-28(31(30)40-32)26(18-10-12-20(13-11-18)37(38)39)27-23-16-33-36-24(23)14-15-25(27)34-29/h2-16H,1H3,(H,33,36).
What are the key properties of 4-(4-methylphenyl)-24-(4-nitrophenyl)-3-oxa-5,14,19,20-tetrazahexacyclo[11.11.0.02,6.07,12.015,23.018,22]tetracosa-1(24),2(6),4,7,9,11,13,15(23),16,18(22),20-undecaene?
4-(4-methylphenyl)-24-(4-nitrophenyl)-3-oxa-5,14,19,20-tetrazahexacyclo[11.11.0.02,6.07,12.015,23.018,22]tetracosa-1(24),2(6),4,7,9,11,13,15(23),16,18(22),20-undecaene has a molecular weight of 521.54 g/mol, XLogP of 8.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)-24-(4-nitrophenyl)-3-oxa-5,14,19,20-tetrazahexacyclo[11.11.0.02,6.07,12.015,23.018,22]tetracosa-1(24),2(6),4,7,9,11,13,15(23),16,18(22),20-undecaene is sourced from PubChem (CID 102498972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).