14,15,39,40-tetraphenyl-18,36-dioxa-1,3,6,8,11,13,16,20,22,24,26,28,30,32,34,38-hexadecazatridecacyclo[36.2.1.13,6.18,11.113,16.04,30.05,28.09,26.010,24.014,22.015,20.032,40.034,39]tetratetracontane-21,25,29,33,41,42,43,44-octone

C50H44N16O10 — CID 46866918

IUPAC14,15,39,40-tetraphenyl-18,36-dioxa-1,3,6,8,11,13,16,20,22,24,26,28,30,32,34,38-hexadecazatridecacyclo[36.2.1.13,6.18,11.113,16.04,30.05,28.09,26.010,24.014,22.015,20.032,40.034,39]tetratetracontane-21,25,29,33,41,42,43,44-octone
SMILESO=C1N2CN3C(=O)N4CN5C(=O)N6COCN7C(=O)N(CN8C(=O)N(CN9C(=O)N%10CN%11C(=O)N%12COCN%13C(=O)N(CN1C%10C29)C%11(c1ccccc1)C%13%12c1ccccc1)C3C48)C5(c1ccccc1)C67c1ccccc1
InChIInChI=1S/C50H44N16O10/c67-39-51-21-53-36-38-57(41(53)69)25-61-45(73)65-29-76-30-66-46(74)62(48(61,32-15-7-2-8-16-32)50(65,66)34-19-11-4-12-20-34)26-58(38)42(70)54(36)22-52-35(51)37-55(39)23-59-43(71)63-27-75-28-64-44(72)60(24-56(37)40(52)68)47(59,31-13-5-1-6-14-31)49(63,64)33-17-9-3-10-18-33/h1-20,35-38H,21-30H2
InChIKeyLZWJXWLWHGUNTN-UHFFFAOYSA-N
MW1029.00 g/mol
LogP2.28
Rot. Bonds4

About 14,15,39,40-tetraphenyl-18,36-dioxa-1,3,6,8,11,13,16,20,22,24,26,28,30,32,34,38-hexadecazatridecacyclo[36.2.1.13,6.18,11.113,16.04,30.05,28.09,26.010,24.014,22.015,20.032,40.034,39]tetratetracontane-21,25,29,33,41,42,43,44-octone

14,15,39,40-tetraphenyl-18,36-dioxa-1,3,6,8,11,13,16,20,22,24,26,28,30,32,34,38-hexadecazatridecacyclo[36.2.1.13,6.18,11.113,16.04,30.05,28.09,26.010,24.014,22.015,20.032,40.034,39]tetratetracontane-21,25,29,33,41,42,43,44-octone (PubChem CID 46866918) has the molecular formula C50H44N16O10 and a molecular weight of 1029.00 g/mol. Its IUPAC name is 14,15,39,40-tetraphenyl-18,36-dioxa-1,3,6,8,11,13,16,20,22,24,26,28,30,32,34,38-hexadecazatridecacyclo[36.2.1.13,6.18,11.113,16.04,30.05,28.09,26.010,24.014,22.015,20.032,40.034,39]tetratetracontane-21,25,29,33,41,42,43,44-octone.

Molecular Properties

Compound Name14,15,39,40-tetraphenyl-18,36-dioxa-1,3,6,8,11,13,16,20,22,24,26,28,30,32,34,38-hexadecazatridecacyclo[36.2.1.13,6.18,11.113,16.04,30.05,28.09,26.010,24.014,22.015,20.032,40.034,39]tetratetracontane-21,25,29,33,41,42,43,44-octone
PubChem CID46866918
Molecular FormulaC50H44N16O10
Molecular Weight1029.00 g/mol
Exact Mass1028.34
IUPAC Name14,15,39,40-tetraphenyl-18,36-dioxa-1,3,6,8,11,13,16,20,22,24,26,28,30,32,34,38-hexadecazatridecacyclo[36.2.1.13,6.18,11.113,16.04,30.05,28.09,26.010,24.014,22.015,20.032,40.034,39]tetratetracontane-21,25,29,33,41,42,43,44-octone
SMILESO=C1N2CN3C(=O)N4CN5C(=O)N6COCN7C(=O)N(CN8C(=O)N(CN9C(=O)N%10CN%11C(=O)N%12COCN%13C(=O)N(CN1C%10C29)C%11(c1ccccc1)C%13%12c1ccccc1)C3C48)C5(c1ccccc1)C67c1ccccc1
InChIInChI=1S/C50H44N16O10/c67-39-51-21-53-36-38-57(41(53)69)25-61-45(73)65-29-76-30-66-46(74)62(48(61,32-15-7-2-8-16-32)50(65,66)34-19-11-4-12-20-34)26-58(38)42(70)54(36)22-52-35(51)37-55(39)23-59-43(71)63-27-75-28-64-44(72)60(24-56(37)40(52)68)47(59,31-13-5-1-6-14-31)49(63,64)33-17-9-3-10-18-33/h1-20,35-38H,21-30H2
InChIKeyLZWJXWLWHGUNTN-UHFFFAOYSA-N
XLogP2.28
TPSA206.86 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001029.00
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 14,15,39,40-tetraphenyl-18,36-dioxa-1,3,6,8,11,13,16,20,22,24,26,28,30,32,34,38-hexadecazatridecacyclo[36.2.1.13,6.18,11.113,16.04,30.05,28.09,26.010,24.014,22.015,20.032,40.034,39]tetratetracontane-21,25,29,33,41,42,43,44-octone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,15,39,40-tetraphenyl-18,36-dioxa-1,3,6,8,11,13,16,20,22,24,26,28,30,32,34,38-hexadecazatridecacyclo[36.2.1.13,6.18,11.113,16.04,30.05,28.09,26.010,24.014,22.015,20.032,40.034,39]tetratetracontane-21,25,29,33,41,42,43,44-octone?
The IUPAC name of 14,15,39,40-tetraphenyl-18,36-dioxa-1,3,6,8,11,13,16,20,22,24,26,28,30,32,34,38-hexadecazatridecacyclo[36.2.1.13,6.18,11.113,16.04,30.05,28.09,26.010,24.014,22.015,20.032,40.034,39]tetratetracontane-21,25,29,33,41,42,43,44-octone (CID 46866918) is 14,15,39,40-tetraphenyl-18,36-dioxa-1,3,6,8,11,13,16,20,22,24,26,28,30,32,34,38-hexadecazatridecacyclo[36.2.1.13,6.18,11.113,16.04,30.05,28.09,26.010,24.014,22.015,20.032,40.034,39]tetratetracontane-21,25,29,33,41,42,43,44-octone.
What is the SMILES notation for 14,15,39,40-tetraphenyl-18,36-dioxa-1,3,6,8,11,13,16,20,22,24,26,28,30,32,34,38-hexadecazatridecacyclo[36.2.1.13,6.18,11.113,16.04,30.05,28.09,26.010,24.014,22.015,20.032,40.034,39]tetratetracontane-21,25,29,33,41,42,43,44-octone?
The canonical SMILES for 14,15,39,40-tetraphenyl-18,36-dioxa-1,3,6,8,11,13,16,20,22,24,26,28,30,32,34,38-hexadecazatridecacyclo[36.2.1.13,6.18,11.113,16.04,30.05,28.09,26.010,24.014,22.015,20.032,40.034,39]tetratetracontane-21,25,29,33,41,42,43,44-octone is O=C1N2CN3C(=O)N4CN5C(=O)N6COCN7C(=O)N(CN8C(=O)N(CN9C(=O)N%10CN%11C(=O)N%12COCN%13C(=O)N(CN1C%10C29)C%11(c1ccccc1)C%13%12c1ccccc1)C3C48)C5(c1ccccc1)C67c1ccccc1.
What is the InChIKey of 14,15,39,40-tetraphenyl-18,36-dioxa-1,3,6,8,11,13,16,20,22,24,26,28,30,32,34,38-hexadecazatridecacyclo[36.2.1.13,6.18,11.113,16.04,30.05,28.09,26.010,24.014,22.015,20.032,40.034,39]tetratetracontane-21,25,29,33,41,42,43,44-octone?
The InChIKey is LZWJXWLWHGUNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H44N16O10/c67-39-51-21-53-36-38-57(41(53)69)25-61-45(73)65-29-76-30-66-46(74)62(48(61,32-15-7-2-8-16-32)50(65,66)34-19-11-4-12-20-34)26-58(38)42(70)54(36)22-52-35(51)37-55(39)23-59-43(71)63-27-75-28-64-44(72)60(24-56(37)40(52)68)47(59,31-13-5-1-6-14-31)49(63,64)33-17-9-3-10-18-33/h1-20,35-38H,21-30H2.
What are the key properties of 14,15,39,40-tetraphenyl-18,36-dioxa-1,3,6,8,11,13,16,20,22,24,26,28,30,32,34,38-hexadecazatridecacyclo[36.2.1.13,6.18,11.113,16.04,30.05,28.09,26.010,24.014,22.015,20.032,40.034,39]tetratetracontane-21,25,29,33,41,42,43,44-octone?
14,15,39,40-tetraphenyl-18,36-dioxa-1,3,6,8,11,13,16,20,22,24,26,28,30,32,34,38-hexadecazatridecacyclo[36.2.1.13,6.18,11.113,16.04,30.05,28.09,26.010,24.014,22.015,20.032,40.034,39]tetratetracontane-21,25,29,33,41,42,43,44-octone has a molecular weight of 1029.00 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 14,15,39,40-tetraphenyl-18,36-dioxa-1,3,6,8,11,13,16,20,22,24,26,28,30,32,34,38-hexadecazatridecacyclo[36.2.1.13,6.18,11.113,16.04,30.05,28.09,26.010,24.014,22.015,20.032,40.034,39]tetratetracontane-21,25,29,33,41,42,43,44-octone is sourced from PubChem (CID 46866918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).