11,28-diphenyl-13,30-diazanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene

C46H28N2 — CID 142925774

IUPAC11,28-diphenyl-13,30-diazanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene
SMILESc1ccc(-c2cc3ccccc3c3c2[nH]c2cccc4c2c3c2cccc3[nH]c5c(-c6ccccc6)cc6ccccc6c5c4c32)cc1
InChIInChI=1S/C46H28N2/c1-3-13-27(14-4-1)35-25-29-17-7-9-19-31(29)43-41-33-21-12-24-38-40(33)42(34-22-11-23-37(39(34)41)47-45(35)43)44-32-20-10-8-18-30(32)26-36(46(44)48-38)28-15-5-2-6-16-28/h1-26,47-48H
InChIKeyIEEWHMHIAQWZJW-UHFFFAOYSA-N
MW608.74 g/mol
LogP12.90
Rot. Bonds2

About 11,28-diphenyl-13,30-diazanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene

11,28-diphenyl-13,30-diazanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene (PubChem CID 142925774) has the molecular formula C46H28N2 and a molecular weight of 608.74 g/mol. Its IUPAC name is 11,28-diphenyl-13,30-diazanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene.

Molecular Properties

Compound Name11,28-diphenyl-13,30-diazanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene
PubChem CID142925774
Molecular FormulaC46H28N2
Molecular Weight608.74 g/mol
Exact Mass608.23
IUPAC Name11,28-diphenyl-13,30-diazanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene
SMILESc1ccc(-c2cc3ccccc3c3c2[nH]c2cccc4c2c3c2cccc3[nH]c5c(-c6ccccc6)cc6ccccc6c5c4c32)cc1
InChIInChI=1S/C46H28N2/c1-3-13-27(14-4-1)35-25-29-17-7-9-19-31(29)43-41-33-21-12-24-38-40(33)42(34-22-11-23-37(39(34)41)47-45(35)43)44-32-20-10-8-18-30(32)26-36(46(44)48-38)28-15-5-2-6-16-28/h1-26,47-48H
InChIKeyIEEWHMHIAQWZJW-UHFFFAOYSA-N
XLogP12.90
TPSA31.58 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 512.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11,28-diphenyl-13,30-diazanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 11,28-diphenyl-13,30-diazanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene?
The IUPAC name of 11,28-diphenyl-13,30-diazanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene (CID 142925774) is 11,28-diphenyl-13,30-diazanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene.
What is the SMILES notation for 11,28-diphenyl-13,30-diazanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene?
The canonical SMILES for 11,28-diphenyl-13,30-diazanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene is c1ccc(-c2cc3ccccc3c3c2[nH]c2cccc4c2c3c2cccc3[nH]c5c(-c6ccccc6)cc6ccccc6c5c4c32)cc1.
What is the InChIKey of 11,28-diphenyl-13,30-diazanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene?
The InChIKey is IEEWHMHIAQWZJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2/c1-3-13-27(14-4-1)35-25-29-17-7-9-19-31(29)43-41-33-21-12-24-38-40(33)42(34-22-11-23-37(39(34)41)47-45(35)43)44-32-20-10-8-18-30(32)26-36(46(44)48-38)28-15-5-2-6-16-28/h1-26,47-48H.
What are the key properties of 11,28-diphenyl-13,30-diazanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene?
11,28-diphenyl-13,30-diazanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene has a molecular weight of 608.74 g/mol, XLogP of 12.90, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 11,28-diphenyl-13,30-diazanonacyclo[17.15.1.12,14.03,12.04,9.020,29.021,26.031,35.018,36]hexatriaconta-1,3(12),4,6,8,10,14,16,18(36),19(35),20(29),21,23,25,27,31,33-heptadecaene is sourced from PubChem (CID 142925774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).