28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene

C33H20N2 — CID 176880851

IUPAC28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
SMILESc1ccc(N2c3cc4ccccc4cc3-c3nccc4c3c2cc2c3ccccc3ccc42)cc1
InChIInChI=1S/C33H20N2/c1-2-11-24(12-3-1)35-30-19-23-10-5-4-9-22(23)18-29(30)33-32-27(16-17-34-33)26-15-14-21-8-6-7-13-25(21)28(26)20-31(32)35/h1-20H
InChIKeyRMNNACUSDPXMJS-UHFFFAOYSA-N
MW444.54 g/mol
LogP9.14
Rot. Bonds1

About 28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene

28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene (PubChem CID 176880851) has the molecular formula C33H20N2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene.

Molecular Properties

Compound Name28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
PubChem CID176880851
Molecular FormulaC33H20N2
Molecular Weight444.54 g/mol
Exact Mass444.16
IUPAC Name28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene
SMILESc1ccc(N2c3cc4ccccc4cc3-c3nccc4c3c2cc2c3ccccc3ccc42)cc1
InChIInChI=1S/C33H20N2/c1-2-11-24(12-3-1)35-30-19-23-10-5-4-9-22(23)18-29(30)33-32-27(16-17-34-33)26-15-14-21-8-6-7-13-25(21)28(26)20-31(32)35/h1-20H
InChIKeyRMNNACUSDPXMJS-UHFFFAOYSA-N
XLogP9.14
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene with MolForge

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Related Compounds

6-fluoro-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176880776
6-fluoro-8-methyl-28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176881018
trimethyl-(12-phenyl-12,20-diazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-15-yl)silane
CID 164749189
6-fluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176880881
2,13-diphenyl-2,13-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16,18,20-decaene
CID 20767416
28,28-difluoro-6,8-dimethyl-7,16-diaza-28-silaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176881001
CID 176880998
CID 176880998
CID 176880876
CID 176880876
6,8-difluoro-28-thia-16-azaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176880751
6,8,28,28-tetramethyl-7,16-diaza-28-silaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4(9),5,7,10,12,14,16,18,20,22,24,26-tetradecaene
CID 176880842
8-[9-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole
CID 130326404
15-phenyl-8-[3-(3-triphenylen-2-ylphenyl)phenyl]-3,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 126682892

Frequently Asked Questions

What is the IUPAC name of 28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?
The IUPAC name of 28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene (CID 176880851) is 28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene.
What is the SMILES notation for 28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?
The canonical SMILES for 28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene is c1ccc(N2c3cc4ccccc4cc3-c3nccc4c3c2cc2c3ccccc3ccc42)cc1.
What is the InChIKey of 28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?
The InChIKey is RMNNACUSDPXMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20N2/c1-2-11-24(12-3-1)35-30-19-23-10-5-4-9-22(23)18-29(30)33-32-27(16-17-34-33)26-15-14-21-8-6-7-13-25(21)28(26)20-31(32)35/h1-20H.
What are the key properties of 28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene?
28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene has a molecular weight of 444.54 g/mol, XLogP of 9.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 28-phenyl-16,28-diazaheptacyclo[15.11.1.03,12.04,9.013,29.018,27.020,25]nonacosa-1(29),2,4,6,8,10,12,14,16,18,20,22,24,26-tetradecaene is sourced from PubChem (CID 176880851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).