4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol

C52H44N4O2 — CID 135978071

IUPAC4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol
SMILESCC(C)(C)c1cc2c(-c3ccccc3)nc3ccccc3nc(-c3ccccc3)c3cc(C(C)(C)C)cc(c3O)c3ccc4ccc5ccc(nc5c4n3)c(c1)c2O
InChIInChI=1S/C52H44N4O2/c1-51(2,3)35-27-37-41-25-23-33-21-22-34-24-26-42(54-48(34)47(33)53-41)38-28-36(52(4,5)6)30-40(50(38)58)46(32-17-11-8-12-18-32)56-44-20-14-13-19-43(44)55-45(39(29-35)49(37)57)31-15-9-7-10-16-31/h7-30,57-58H,1-6H3/b55-45-,56-46+
InChIKeyLCSXUIKKRDZCTB-SYAWQCJSSA-N
MW756.95 g/mol
LogP13.21
Rot. Bonds2

About 4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol

4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol (PubChem CID 135978071) has the molecular formula C52H44N4O2 and a molecular weight of 756.95 g/mol. Its IUPAC name is 4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol.

Molecular Properties

Compound Name4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol
PubChem CID135978071
Molecular FormulaC52H44N4O2
Molecular Weight756.95 g/mol
Exact Mass756.35
IUPAC Name4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol
SMILESCC(C)(C)c1cc2c(-c3ccccc3)nc3ccccc3nc(-c3ccccc3)c3cc(C(C)(C)C)cc(c3O)c3ccc4ccc5ccc(nc5c4n3)c(c1)c2O
InChIInChI=1S/C52H44N4O2/c1-51(2,3)35-27-37-41-25-23-33-21-22-34-24-26-42(54-48(34)47(33)53-41)38-28-36(52(4,5)6)30-40(50(38)58)46(32-17-11-8-12-18-32)56-44-20-14-13-19-43(44)55-45(39(29-35)49(37)57)31-15-9-7-10-16-31/h7-30,57-58H,1-6H3/b55-45-,56-46+
InChIKeyLCSXUIKKRDZCTB-SYAWQCJSSA-N
XLogP13.21
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.95
LogP ≤ 513.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol?
The IUPAC name of 4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol (CID 135978071) is 4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol.
What is the SMILES notation for 4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol?
The canonical SMILES for 4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol is CC(C)(C)c1cc2c(-c3ccccc3)nc3ccccc3nc(-c3ccccc3)c3cc(C(C)(C)C)cc(c3O)c3ccc4ccc5ccc(nc5c4n3)c(c1)c2O.
What is the InChIKey of 4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol?
The InChIKey is LCSXUIKKRDZCTB-SYAWQCJSSA-N. The full InChI is InChI=1S/C52H44N4O2/c1-51(2,3)35-27-37-41-25-23-33-21-22-34-24-26-42(54-48(34)47(33)53-41)38-28-36(52(4,5)6)30-40(50(38)58)46(32-17-11-8-12-18-32)56-44-20-14-13-19-43(44)55-45(39(29-35)49(37)57)31-15-9-7-10-16-31/h7-30,57-58H,1-6H3/b55-45-,56-46+.
What are the key properties of 4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol?
4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol has a molecular weight of 756.95 g/mol, XLogP of 13.21, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,19-ditert-butyl-7,16-diphenyl-8,15,31,34-tetrazaheptacyclo[20.8.4.12,6.117,21.09,14.025,33.028,32]hexatriaconta-1(31),2(36),3,5,7,9,11,13,15,17,19,21(35),22(34),23,25(33),26,28(32),29-octadecaene-35,36-diol is sourced from PubChem (CID 135978071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).