11,11'-spirobi[26,29-diazaheptacyclo[15.12.0.02,14.04,12.05,10.019,28.022,27]nonacosa-1(17),2,4(12),5,7,9,13,18,20,22(27),23,25,28-tridecaene]

C53H32N4 — CID 102220680

IUPAC11,11'-spirobi[26,29-diazaheptacyclo[15.12.0.02,14.04,12.05,10.019,28.022,27]nonacosa-1(17),2,4(12),5,7,9,13,18,20,22(27),23,25,28-tridecaene]
SMILESc1ccc2c(c1)-c1cc3c(cc1C21c2ccccc2-c2cc4c(cc21)CCc1cc2ccc5cccnc5c2nc1-4)CCc1cc2ccc4cccnc4c2nc1-3
InChIInChI=1S/C53H32N4/c1-3-11-43-37(9-1)41-27-39-31(15-19-33-23-35-17-13-29-7-5-21-54-49(29)51(35)56-47(33)39)25-45(41)53(43)44-12-4-2-10-38(44)42-28-40-32(26-46(42)53)16-20-34-24-36-18-14-30-8-6-22-55-50(30)52(36)57-48(34)40/h1-14,17-18,21-28H,15-16,19-20H2
InChIKeyMQEKSTDHZZBMFC-UHFFFAOYSA-N
MW724.87 g/mol
LogP11.75
Rot. Bonds

About 11,11'-spirobi[26,29-diazaheptacyclo[15.12.0.02,14.04,12.05,10.019,28.022,27]nonacosa-1(17),2,4(12),5,7,9,13,18,20,22(27),23,25,28-tridecaene]

11,11'-spirobi[26,29-diazaheptacyclo[15.12.0.02,14.04,12.05,10.019,28.022,27]nonacosa-1(17),2,4(12),5,7,9,13,18,20,22(27),23,25,28-tridecaene] (PubChem CID 102220680) has the molecular formula C53H32N4 and a molecular weight of 724.87 g/mol. Its IUPAC name is 11,11'-spirobi[26,29-diazaheptacyclo[15.12.0.02,14.04,12.05,10.019,28.022,27]nonacosa-1(17),2,4(12),5,7,9,13,18,20,22(27),23,25,28-tridecaene].

Molecular Properties

Compound Name11,11'-spirobi[26,29-diazaheptacyclo[15.12.0.02,14.04,12.05,10.019,28.022,27]nonacosa-1(17),2,4(12),5,7,9,13,18,20,22(27),23,25,28-tridecaene]
PubChem CID102220680
Molecular FormulaC53H32N4
Molecular Weight724.87 g/mol
Exact Mass724.26
IUPAC Name11,11'-spirobi[26,29-diazaheptacyclo[15.12.0.02,14.04,12.05,10.019,28.022,27]nonacosa-1(17),2,4(12),5,7,9,13,18,20,22(27),23,25,28-tridecaene]
SMILESc1ccc2c(c1)-c1cc3c(cc1C21c2ccccc2-c2cc4c(cc21)CCc1cc2ccc5cccnc5c2nc1-4)CCc1cc2ccc4cccnc4c2nc1-3
InChIInChI=1S/C53H32N4/c1-3-11-43-37(9-1)41-27-39-31(15-19-33-23-35-17-13-29-7-5-21-54-49(29)51(35)56-47(33)39)25-45(41)53(43)44-12-4-2-10-38(44)42-28-40-32(26-46(42)53)16-20-34-24-36-18-14-30-8-6-22-55-50(30)52(36)57-48(34)40/h1-14,17-18,21-28H,15-16,19-20H2
InChIKeyMQEKSTDHZZBMFC-UHFFFAOYSA-N
XLogP11.75
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.87
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11,11'-spirobi[26,29-diazaheptacyclo[15.12.0.02,14.04,12.05,10.019,28.022,27]nonacosa-1(17),2,4(12),5,7,9,13,18,20,22(27),23,25,28-tridecaene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,11'-spirobi[26,29-diazaheptacyclo[15.12.0.02,14.04,12.05,10.019,28.022,27]nonacosa-1(17),2,4(12),5,7,9,13,18,20,22(27),23,25,28-tridecaene]?
The IUPAC name of 11,11'-spirobi[26,29-diazaheptacyclo[15.12.0.02,14.04,12.05,10.019,28.022,27]nonacosa-1(17),2,4(12),5,7,9,13,18,20,22(27),23,25,28-tridecaene] (CID 102220680) is 11,11'-spirobi[26,29-diazaheptacyclo[15.12.0.02,14.04,12.05,10.019,28.022,27]nonacosa-1(17),2,4(12),5,7,9,13,18,20,22(27),23,25,28-tridecaene].
What is the SMILES notation for 11,11'-spirobi[26,29-diazaheptacyclo[15.12.0.02,14.04,12.05,10.019,28.022,27]nonacosa-1(17),2,4(12),5,7,9,13,18,20,22(27),23,25,28-tridecaene]?
The canonical SMILES for 11,11'-spirobi[26,29-diazaheptacyclo[15.12.0.02,14.04,12.05,10.019,28.022,27]nonacosa-1(17),2,4(12),5,7,9,13,18,20,22(27),23,25,28-tridecaene] is c1ccc2c(c1)-c1cc3c(cc1C21c2ccccc2-c2cc4c(cc21)CCc1cc2ccc5cccnc5c2nc1-4)CCc1cc2ccc4cccnc4c2nc1-3.
What is the InChIKey of 11,11'-spirobi[26,29-diazaheptacyclo[15.12.0.02,14.04,12.05,10.019,28.022,27]nonacosa-1(17),2,4(12),5,7,9,13,18,20,22(27),23,25,28-tridecaene]?
The InChIKey is MQEKSTDHZZBMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H32N4/c1-3-11-43-37(9-1)41-27-39-31(15-19-33-23-35-17-13-29-7-5-21-54-49(29)51(35)56-47(33)39)25-45(41)53(43)44-12-4-2-10-38(44)42-28-40-32(26-46(42)53)16-20-34-24-36-18-14-30-8-6-22-55-50(30)52(36)57-48(34)40/h1-14,17-18,21-28H,15-16,19-20H2.
What are the key properties of 11,11'-spirobi[26,29-diazaheptacyclo[15.12.0.02,14.04,12.05,10.019,28.022,27]nonacosa-1(17),2,4(12),5,7,9,13,18,20,22(27),23,25,28-tridecaene]?
11,11'-spirobi[26,29-diazaheptacyclo[15.12.0.02,14.04,12.05,10.019,28.022,27]nonacosa-1(17),2,4(12),5,7,9,13,18,20,22(27),23,25,28-tridecaene] has a molecular weight of 724.87 g/mol, XLogP of 11.75, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11'-spirobi[26,29-diazaheptacyclo[15.12.0.02,14.04,12.05,10.019,28.022,27]nonacosa-1(17),2,4(12),5,7,9,13,18,20,22(27),23,25,28-tridecaene] is sourced from PubChem (CID 102220680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).