13-N,19-N,16-tris(4-tert-butylphenyl)-16-[4-[(4-tert-butylphenyl)methyl]phenyl]-13-N,19-N-diphenyl-4-oxaoctacyclo[15.13.0.02,15.03,12.06,11.020,30.021,23.024,29]triaconta-1(30),2,6,8,10,12,14,17,19,24,26,28-dodecaene-13,19-diamine

C88H84N2O — CID 166816550

IUPAC13-N,19-N,16-tris(4-tert-butylphenyl)-16-[4-[(4-tert-butylphenyl)methyl]phenyl]-13-N,19-N-diphenyl-4-oxaoctacyclo[15.13.0.02,15.03,12.06,11.020,30.021,23.024,29]triaconta-1(30),2,6,8,10,12,14,17,19,24,26,28-dodecaene-13,19-diamine
SMILESCC(C)(C)c1ccc(Cc2ccc(C3(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5c(c4-c4c3cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3c4-c4ccccc4C4CC34)OCc3ccccc3-5)cc2)cc1
InChIInChI=1S/C88H84N2O/c1-84(2,3)59-35-31-56(32-36-59)51-57-33-37-63(38-34-57)88(64-41-39-60(40-42-64)85(4,5)6)74-53-76(89(65-24-15-13-16-25-65)67-47-43-61(44-48-67)86(7,8)9)78-73-52-72(73)70-29-21-22-30-71(70)80(78)81(74)82-75(88)54-77(79-69-28-20-19-23-58(69)55-91-83(79)82)90(66-26-17-14-18-27-66)68-49-45-62(46-50-68)87(10,11)12/h13-50,53-54,72-73H,51-52,55H2,1-12H3
InChIKeyLLMMBLORHAGXHZ-UHFFFAOYSA-N
MW1185.65 g/mol
LogP23.58
Rot. Bonds10

About 13-N,19-N,16-tris(4-tert-butylphenyl)-16-[4-[(4-tert-butylphenyl)methyl]phenyl]-13-N,19-N-diphenyl-4-oxaoctacyclo[15.13.0.02,15.03,12.06,11.020,30.021,23.024,29]triaconta-1(30),2,6,8,10,12,14,17,19,24,26,28-dodecaene-13,19-diamine

13-N,19-N,16-tris(4-tert-butylphenyl)-16-[4-[(4-tert-butylphenyl)methyl]phenyl]-13-N,19-N-diphenyl-4-oxaoctacyclo[15.13.0.02,15.03,12.06,11.020,30.021,23.024,29]triaconta-1(30),2,6,8,10,12,14,17,19,24,26,28-dodecaene-13,19-diamine (PubChem CID 166816550) has the molecular formula C88H84N2O and a molecular weight of 1185.65 g/mol. Its IUPAC name is 13-N,19-N,16-tris(4-tert-butylphenyl)-16-[4-[(4-tert-butylphenyl)methyl]phenyl]-13-N,19-N-diphenyl-4-oxaoctacyclo[15.13.0.02,15.03,12.06,11.020,30.021,23.024,29]triaconta-1(30),2,6,8,10,12,14,17,19,24,26,28-dodecaene-13,19-diamine.

Molecular Properties

Compound Name13-N,19-N,16-tris(4-tert-butylphenyl)-16-[4-[(4-tert-butylphenyl)methyl]phenyl]-13-N,19-N-diphenyl-4-oxaoctacyclo[15.13.0.02,15.03,12.06,11.020,30.021,23.024,29]triaconta-1(30),2,6,8,10,12,14,17,19,24,26,28-dodecaene-13,19-diamine
PubChem CID166816550
Molecular FormulaC88H84N2O
Molecular Weight1185.65 g/mol
Exact Mass1184.66
IUPAC Name13-N,19-N,16-tris(4-tert-butylphenyl)-16-[4-[(4-tert-butylphenyl)methyl]phenyl]-13-N,19-N-diphenyl-4-oxaoctacyclo[15.13.0.02,15.03,12.06,11.020,30.021,23.024,29]triaconta-1(30),2,6,8,10,12,14,17,19,24,26,28-dodecaene-13,19-diamine
SMILESCC(C)(C)c1ccc(Cc2ccc(C3(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5c(c4-c4c3cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3c4-c4ccccc4C4CC34)OCc3ccccc3-5)cc2)cc1
InChIInChI=1S/C88H84N2O/c1-84(2,3)59-35-31-56(32-36-59)51-57-33-37-63(38-34-57)88(64-41-39-60(40-42-64)85(4,5)6)74-53-76(89(65-24-15-13-16-25-65)67-47-43-61(44-48-67)86(7,8)9)78-73-52-72(73)70-29-21-22-30-71(70)80(78)81(74)82-75(88)54-77(79-69-28-20-19-23-58(69)55-91-83(79)82)90(66-26-17-14-18-27-66)68-49-45-62(46-50-68)87(10,11)12/h13-50,53-54,72-73H,51-52,55H2,1-12H3
InChIKeyLLMMBLORHAGXHZ-UHFFFAOYSA-N
XLogP23.58
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.65
LogP ≤ 523.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-N,19-N,16-tris(4-tert-butylphenyl)-16-[4-[(4-tert-butylphenyl)methyl]phenyl]-13-N,19-N-diphenyl-4-oxaoctacyclo[15.13.0.02,15.03,12.06,11.020,30.021,23.024,29]triaconta-1(30),2,6,8,10,12,14,17,19,24,26,28-dodecaene-13,19-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-N,19-N,16-tris(4-tert-butylphenyl)-16-[4-[(4-tert-butylphenyl)methyl]phenyl]-13-N,19-N-diphenyl-4-oxaoctacyclo[15.13.0.02,15.03,12.06,11.020,30.021,23.024,29]triaconta-1(30),2,6,8,10,12,14,17,19,24,26,28-dodecaene-13,19-diamine?
The IUPAC name of 13-N,19-N,16-tris(4-tert-butylphenyl)-16-[4-[(4-tert-butylphenyl)methyl]phenyl]-13-N,19-N-diphenyl-4-oxaoctacyclo[15.13.0.02,15.03,12.06,11.020,30.021,23.024,29]triaconta-1(30),2,6,8,10,12,14,17,19,24,26,28-dodecaene-13,19-diamine (CID 166816550) is 13-N,19-N,16-tris(4-tert-butylphenyl)-16-[4-[(4-tert-butylphenyl)methyl]phenyl]-13-N,19-N-diphenyl-4-oxaoctacyclo[15.13.0.02,15.03,12.06,11.020,30.021,23.024,29]triaconta-1(30),2,6,8,10,12,14,17,19,24,26,28-dodecaene-13,19-diamine.
What is the SMILES notation for 13-N,19-N,16-tris(4-tert-butylphenyl)-16-[4-[(4-tert-butylphenyl)methyl]phenyl]-13-N,19-N-diphenyl-4-oxaoctacyclo[15.13.0.02,15.03,12.06,11.020,30.021,23.024,29]triaconta-1(30),2,6,8,10,12,14,17,19,24,26,28-dodecaene-13,19-diamine?
The canonical SMILES for 13-N,19-N,16-tris(4-tert-butylphenyl)-16-[4-[(4-tert-butylphenyl)methyl]phenyl]-13-N,19-N-diphenyl-4-oxaoctacyclo[15.13.0.02,15.03,12.06,11.020,30.021,23.024,29]triaconta-1(30),2,6,8,10,12,14,17,19,24,26,28-dodecaene-13,19-diamine is CC(C)(C)c1ccc(Cc2ccc(C3(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccccc5)c5ccc(C(C)(C)C)cc5)c5c(c4-c4c3cc(N(c3ccccc3)c3ccc(C(C)(C)C)cc3)c3c4-c4ccccc4C4CC34)OCc3ccccc3-5)cc2)cc1.
What is the InChIKey of 13-N,19-N,16-tris(4-tert-butylphenyl)-16-[4-[(4-tert-butylphenyl)methyl]phenyl]-13-N,19-N-diphenyl-4-oxaoctacyclo[15.13.0.02,15.03,12.06,11.020,30.021,23.024,29]triaconta-1(30),2,6,8,10,12,14,17,19,24,26,28-dodecaene-13,19-diamine?
The InChIKey is LLMMBLORHAGXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H84N2O/c1-84(2,3)59-35-31-56(32-36-59)51-57-33-37-63(38-34-57)88(64-41-39-60(40-42-64)85(4,5)6)74-53-76(89(65-24-15-13-16-25-65)67-47-43-61(44-48-67)86(7,8)9)78-73-52-72(73)70-29-21-22-30-71(70)80(78)81(74)82-75(88)54-77(79-69-28-20-19-23-58(69)55-91-83(79)82)90(66-26-17-14-18-27-66)68-49-45-62(46-50-68)87(10,11)12/h13-50,53-54,72-73H,51-52,55H2,1-12H3.
What are the key properties of 13-N,19-N,16-tris(4-tert-butylphenyl)-16-[4-[(4-tert-butylphenyl)methyl]phenyl]-13-N,19-N-diphenyl-4-oxaoctacyclo[15.13.0.02,15.03,12.06,11.020,30.021,23.024,29]triaconta-1(30),2,6,8,10,12,14,17,19,24,26,28-dodecaene-13,19-diamine?
13-N,19-N,16-tris(4-tert-butylphenyl)-16-[4-[(4-tert-butylphenyl)methyl]phenyl]-13-N,19-N-diphenyl-4-oxaoctacyclo[15.13.0.02,15.03,12.06,11.020,30.021,23.024,29]triaconta-1(30),2,6,8,10,12,14,17,19,24,26,28-dodecaene-13,19-diamine has a molecular weight of 1185.65 g/mol, XLogP of 23.58, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-N,19-N,16-tris(4-tert-butylphenyl)-16-[4-[(4-tert-butylphenyl)methyl]phenyl]-13-N,19-N-diphenyl-4-oxaoctacyclo[15.13.0.02,15.03,12.06,11.020,30.021,23.024,29]triaconta-1(30),2,6,8,10,12,14,17,19,24,26,28-dodecaene-13,19-diamine is sourced from PubChem (CID 166816550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).