22-(3,5-diphenylphenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine;18-(3,5-diphenylphenyl)-22-nitro-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene

C84H58N4O2 — CID 165081607

IUPAC22-(3,5-diphenylphenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine;18-(3,5-diphenylphenyl)-22-nitro-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene
SMILESNc1cccc2c1[nH]c1c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cccc1c1ccccc1c1ccccc21.O=[N+]([O-])c1cccc2c1[nH]c1c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cccc1c1ccccc1c1ccccc21
InChIInChI=1S/C42H28N2O2.C42H30N2/c45-44(46)40-24-12-23-39-37-20-10-8-18-35(37)34-17-7-9-19-36(34)38-22-11-21-33(41(38)43-42(39)40)32-26-30(28-13-3-1-4-14-28)25-31(27-32)29-15-5-2-6-16-29;43-40-24-12-23-39-37-20-10-8-18-35(37)34-17-7-9-19-36(34)38-22-11-21-33(41(38)44-42(39)40)32-26-30(28-13-3-1-4-14-28)25-31(27-32)29-15-5-2-6-16-29/h1-27,43H;1-27,44H,43H2
InChIKeyVFJSLHZHPRBKCI-UHFFFAOYSA-N
MW1155.41 g/mol
LogP23.00
Rot. Bonds7

About 22-(3,5-diphenylphenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine;18-(3,5-diphenylphenyl)-22-nitro-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene

22-(3,5-diphenylphenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine;18-(3,5-diphenylphenyl)-22-nitro-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene (PubChem CID 165081607) has the molecular formula C84H58N4O2 and a molecular weight of 1155.41 g/mol. Its IUPAC name is 22-(3,5-diphenylphenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine;18-(3,5-diphenylphenyl)-22-nitro-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene.

Molecular Properties

Compound Name22-(3,5-diphenylphenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine;18-(3,5-diphenylphenyl)-22-nitro-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene
PubChem CID165081607
Molecular FormulaC84H58N4O2
Molecular Weight1155.41 g/mol
Exact Mass1154.46
IUPAC Name22-(3,5-diphenylphenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine;18-(3,5-diphenylphenyl)-22-nitro-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene
SMILESNc1cccc2c1[nH]c1c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cccc1c1ccccc1c1ccccc21.O=[N+]([O-])c1cccc2c1[nH]c1c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cccc1c1ccccc1c1ccccc21
InChIInChI=1S/C42H28N2O2.C42H30N2/c45-44(46)40-24-12-23-39-37-20-10-8-18-35(37)34-17-7-9-19-36(34)38-22-11-21-33(41(38)43-42(39)40)32-26-30(28-13-3-1-4-14-28)25-31(27-32)29-15-5-2-6-16-29;43-40-24-12-23-39-37-20-10-8-18-35(37)34-17-7-9-19-36(34)38-22-11-21-33(41(38)44-42(39)40)32-26-30(28-13-3-1-4-14-28)25-31(27-32)29-15-5-2-6-16-29/h1-27,43H;1-27,44H,43H2
InChIKeyVFJSLHZHPRBKCI-UHFFFAOYSA-N
XLogP23.00
TPSA100.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001155.41
LogP ≤ 523.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 22-(3,5-diphenylphenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine;18-(3,5-diphenylphenyl)-22-nitro-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 22-(3,5-diphenylphenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine;18-(3,5-diphenylphenyl)-22-nitro-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene?
The IUPAC name of 22-(3,5-diphenylphenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine;18-(3,5-diphenylphenyl)-22-nitro-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene (CID 165081607) is 22-(3,5-diphenylphenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine;18-(3,5-diphenylphenyl)-22-nitro-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene.
What is the SMILES notation for 22-(3,5-diphenylphenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine;18-(3,5-diphenylphenyl)-22-nitro-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene?
The canonical SMILES for 22-(3,5-diphenylphenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine;18-(3,5-diphenylphenyl)-22-nitro-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene is Nc1cccc2c1[nH]c1c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cccc1c1ccccc1c1ccccc21.O=[N+]([O-])c1cccc2c1[nH]c1c(-c3cc(-c4ccccc4)cc(-c4ccccc4)c3)cccc1c1ccccc1c1ccccc21.
What is the InChIKey of 22-(3,5-diphenylphenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine;18-(3,5-diphenylphenyl)-22-nitro-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene?
The InChIKey is VFJSLHZHPRBKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2O2.C42H30N2/c45-44(46)40-24-12-23-39-37-20-10-8-18-35(37)34-17-7-9-19-36(34)38-22-11-21-33(41(38)43-42(39)40)32-26-30(28-13-3-1-4-14-28)25-31(27-32)29-15-5-2-6-16-29;43-40-24-12-23-39-37-20-10-8-18-35(37)34-17-7-9-19-36(34)38-22-11-21-33(41(38)44-42(39)40)32-26-30(28-13-3-1-4-14-28)25-31(27-32)29-15-5-2-6-16-29/h1-27,43H;1-27,44H,43H2.
What are the key properties of 22-(3,5-diphenylphenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine;18-(3,5-diphenylphenyl)-22-nitro-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene?
22-(3,5-diphenylphenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine;18-(3,5-diphenylphenyl)-22-nitro-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene has a molecular weight of 1155.41 g/mol, XLogP of 23.00, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(3,5-diphenylphenyl)-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaen-18-amine;18-(3,5-diphenylphenyl)-22-nitro-20-azapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(21),2,4,6,8,10,12,14(19),15,17,22,24-dodecaene is sourced from PubChem (CID 165081607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).