3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine

C74H50N4 — CID 121401513

IUPAC3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine
SMILESc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)c3c2-c2ccc4c5c(ccc-3c25)-c2c-4c(N(c3ccccc3)c3ccccc3)c3ccccc3c2N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C74H50N4/c1-9-27-51(28-10-1)75(52-29-11-2-12-30-52)65-49-50-66(76(53-31-13-3-14-32-53)54-33-15-4-16-34-54)70-62-46-48-64-68-63(47-45-61(67(62)68)69(65)70)71-72(64)74(78(57-39-21-7-22-40-57)58-41-23-8-24-42-58)60-44-26-25-43-59(60)73(71)77(55-35-17-5-18-36-55)56-37-19-6-20-38-56/h1-50H
InChIKeyGKGUHZHLBZDHOP-UHFFFAOYSA-N
MW995.24 g/mol
LogP21.17
Rot. Bonds12

About 3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine

3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine (PubChem CID 121401513) has the molecular formula C74H50N4 and a molecular weight of 995.24 g/mol. Its IUPAC name is 3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine.

Molecular Properties

Compound Name3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine
PubChem CID121401513
Molecular FormulaC74H50N4
Molecular Weight995.24 g/mol
Exact Mass994.40
IUPAC Name3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine
SMILESc1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)c3c2-c2ccc4c5c(ccc-3c25)-c2c-4c(N(c3ccccc3)c3ccccc3)c3ccccc3c2N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C74H50N4/c1-9-27-51(28-10-1)75(52-29-11-2-12-30-52)65-49-50-66(76(53-31-13-3-14-32-53)54-33-15-4-16-34-54)70-62-46-48-64-68-63(47-45-61(67(62)68)69(65)70)71-72(64)74(78(57-39-21-7-22-40-57)58-41-23-8-24-42-58)60-44-26-25-43-59(60)73(71)77(55-35-17-5-18-36-55)56-37-19-6-20-38-56/h1-50H
InChIKeyGKGUHZHLBZDHOP-UHFFFAOYSA-N
XLogP21.17
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.24
LogP ≤ 521.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

Analyze 3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine?
The IUPAC name of 3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine (CID 121401513) is 3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine.
What is the SMILES notation for 3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine?
The canonical SMILES for 3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine is c1ccc(N(c2ccccc2)c2ccc(N(c3ccccc3)c3ccccc3)c3c2-c2ccc4c5c(ccc-3c25)-c2c-4c(N(c3ccccc3)c3ccccc3)c3ccccc3c2N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine?
The InChIKey is GKGUHZHLBZDHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H50N4/c1-9-27-51(28-10-1)75(52-29-11-2-12-30-52)65-49-50-66(76(53-31-13-3-14-32-53)54-33-15-4-16-34-54)70-62-46-48-64-68-63(47-45-61(67(62)68)69(65)70)71-72(64)74(78(57-39-21-7-22-40-57)58-41-23-8-24-42-58)60-44-26-25-43-59(60)73(71)77(55-35-17-5-18-36-55)56-37-19-6-20-38-56/h1-50H.
What are the key properties of 3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine?
3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine has a molecular weight of 995.24 g/mol, XLogP of 21.17, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,3-N,10-N,10-N,17-N,17-N,20-N,20-N-octakis-phenylheptacyclo[13.9.2.02,11.04,9.012,25.016,21.022,26]hexacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene-3,10,17,20-tetramine is sourced from PubChem (CID 121401513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).