15-N',21-N'-bis(4-tert-butylphenyl)-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-3,23-dioxaoctacyclo[15.14.0.02,14.04,13.06,11.019,31.022,30.024,29]hentriaconta-1,4,6,8,10,12,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine

C79H59N3O2 — CID 138735294

IUPAC15-N',21-N'-bis(4-tert-butylphenyl)-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-3,23-dioxaoctacyclo[15.14.0.02,14.04,13.06,11.019,31.022,30.024,29]hentriaconta-1,4,6,8,10,12,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)c4c2oc2cc5ccccc5cc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1
InChIInChI=1S/C79H59N3O2/c1-77(2,3)50-36-40-54(41-37-50)80(52-24-9-7-10-25-52)66-46-63-73(76-70(66)59-44-48-22-13-14-23-49(48)45-69(59)84-76)72-62(79(63)60-31-17-19-34-65(60)82-64-33-18-15-28-56(64)57-30-21-32-61(79)74(57)82)47-67(75-71(72)58-29-16-20-35-68(58)83-75)81(53-26-11-8-12-27-53)55-42-38-51(39-43-55)78(4,5)6/h7-47H,1-6H3
InChIKeyGXLRCINYQGSVKP-UHFFFAOYSA-N
MW1082.36 g/mol
LogP21.95
Rot. Bonds6

About 15-N',21-N'-bis(4-tert-butylphenyl)-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-3,23-dioxaoctacyclo[15.14.0.02,14.04,13.06,11.019,31.022,30.024,29]hentriaconta-1,4,6,8,10,12,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine

15-N',21-N'-bis(4-tert-butylphenyl)-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-3,23-dioxaoctacyclo[15.14.0.02,14.04,13.06,11.019,31.022,30.024,29]hentriaconta-1,4,6,8,10,12,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine (PubChem CID 138735294) has the molecular formula C79H59N3O2 and a molecular weight of 1082.36 g/mol. Its IUPAC name is 15-N',21-N'-bis(4-tert-butylphenyl)-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-3,23-dioxaoctacyclo[15.14.0.02,14.04,13.06,11.019,31.022,30.024,29]hentriaconta-1,4,6,8,10,12,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine.

Molecular Properties

Compound Name15-N',21-N'-bis(4-tert-butylphenyl)-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-3,23-dioxaoctacyclo[15.14.0.02,14.04,13.06,11.019,31.022,30.024,29]hentriaconta-1,4,6,8,10,12,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine
PubChem CID138735294
Molecular FormulaC79H59N3O2
Molecular Weight1082.36 g/mol
Exact Mass1081.46
IUPAC Name15-N',21-N'-bis(4-tert-butylphenyl)-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-3,23-dioxaoctacyclo[15.14.0.02,14.04,13.06,11.019,31.022,30.024,29]hentriaconta-1,4,6,8,10,12,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine
SMILESCC(C)(C)c1ccc(N(c2ccccc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)c4c2oc2cc5ccccc5cc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1
InChIInChI=1S/C79H59N3O2/c1-77(2,3)50-36-40-54(41-37-50)80(52-24-9-7-10-25-52)66-46-63-73(76-70(66)59-44-48-22-13-14-23-49(48)45-69(59)84-76)72-62(79(63)60-31-17-19-34-65(60)82-64-33-18-15-28-56(64)57-30-21-32-61(79)74(57)82)47-67(75-71(72)58-29-16-20-35-68(58)83-75)81(53-26-11-8-12-27-53)55-42-38-51(39-43-55)78(4,5)6/h7-47H,1-6H3
InChIKeyGXLRCINYQGSVKP-UHFFFAOYSA-N
XLogP21.95
TPSA37.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001082.36
LogP ≤ 521.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-N',21-N'-bis(4-tert-butylphenyl)-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-3,23-dioxaoctacyclo[15.14.0.02,14.04,13.06,11.019,31.022,30.024,29]hentriaconta-1,4,6,8,10,12,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-N',21-N'-bis(4-tert-butylphenyl)-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-3,23-dioxaoctacyclo[15.14.0.02,14.04,13.06,11.019,31.022,30.024,29]hentriaconta-1,4,6,8,10,12,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine?
The IUPAC name of 15-N',21-N'-bis(4-tert-butylphenyl)-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-3,23-dioxaoctacyclo[15.14.0.02,14.04,13.06,11.019,31.022,30.024,29]hentriaconta-1,4,6,8,10,12,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine (CID 138735294) is 15-N',21-N'-bis(4-tert-butylphenyl)-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-3,23-dioxaoctacyclo[15.14.0.02,14.04,13.06,11.019,31.022,30.024,29]hentriaconta-1,4,6,8,10,12,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine.
What is the SMILES notation for 15-N',21-N'-bis(4-tert-butylphenyl)-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-3,23-dioxaoctacyclo[15.14.0.02,14.04,13.06,11.019,31.022,30.024,29]hentriaconta-1,4,6,8,10,12,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine?
The canonical SMILES for 15-N',21-N'-bis(4-tert-butylphenyl)-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-3,23-dioxaoctacyclo[15.14.0.02,14.04,13.06,11.019,31.022,30.024,29]hentriaconta-1,4,6,8,10,12,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine is CC(C)(C)c1ccc(N(c2ccccc2)c2cc3c(c4c2oc2ccccc24)-c2c(cc(N(c4ccccc4)c4ccc(C(C)(C)C)cc4)c4c2oc2cc5ccccc5cc24)C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1.
What is the InChIKey of 15-N',21-N'-bis(4-tert-butylphenyl)-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-3,23-dioxaoctacyclo[15.14.0.02,14.04,13.06,11.019,31.022,30.024,29]hentriaconta-1,4,6,8,10,12,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine?
The InChIKey is GXLRCINYQGSVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H59N3O2/c1-77(2,3)50-36-40-54(41-37-50)80(52-24-9-7-10-25-52)66-46-63-73(76-70(66)59-44-48-22-13-14-23-49(48)45-69(59)84-76)72-62(79(63)60-31-17-19-34-65(60)82-64-33-18-15-28-56(64)57-30-21-32-61(79)74(57)82)47-67(75-71(72)58-29-16-20-35-68(58)83-75)81(53-26-11-8-12-27-53)55-42-38-51(39-43-55)78(4,5)6/h7-47H,1-6H3.
What are the key properties of 15-N',21-N'-bis(4-tert-butylphenyl)-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-3,23-dioxaoctacyclo[15.14.0.02,14.04,13.06,11.019,31.022,30.024,29]hentriaconta-1,4,6,8,10,12,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine?
15-N',21-N'-bis(4-tert-butylphenyl)-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-3,23-dioxaoctacyclo[15.14.0.02,14.04,13.06,11.019,31.022,30.024,29]hentriaconta-1,4,6,8,10,12,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine has a molecular weight of 1082.36 g/mol, XLogP of 21.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-N',21-N'-bis(4-tert-butylphenyl)-15-N',21-N'-diphenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,18'-3,23-dioxaoctacyclo[15.14.0.02,14.04,13.06,11.019,31.022,30.024,29]hentriaconta-1,4,6,8,10,12,14,16,19,21,24,26,28,30-tetradecaene]-15',21'-diamine is sourced from PubChem (CID 138735294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).