3,4,8,9,12,13,26,27-octaethyl-20-(3,4,8,9,12,13,26,27-octaethyl-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5(31),6,8,10,12,14,16,18,20,22,24,26-tetradecaen-19-yl)-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5,7(30),8,10,12,14,16,18,20,22,24,26-tetradecaene

C82H98N12 — CID 25075852

IUPAC3,4,8,9,12,13,26,27-octaethyl-20-(3,4,8,9,12,13,26,27-octaethyl-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5(31),6,8,10,12,14,16,18,20,22,24,26-tetradecaen-19-yl)-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5,7(30),8,10,12,14,16,18,20,22,24,26-tetradecaene
SMILESCCC1=C(CC)c2nc1cc1[nH]c(c(CC)c1CC)c1[nH]c(cnc3cc(-c4ccc5ncc6[nH]c(c7nc(cc8[nH]c(c(CC)c8CC)c8[nH]c(cnc5c4)c(CC)c8CC)C(CC)=C7CC)c(CC)c6CC)ccc3ncc3[nH]c2c(CC)c3CC)c(CC)c1CC
InChIInChI=1S/C82H98N12/c1-17-47-55(25-9)75-79-59(29-13)51(21-5)71(91-79)41-83-63-35-33-45(37-69(63)85-43-73-53(23-7)61(31-15)81(93-73)77-57(27-11)49(19-3)67(89-77)39-65(47)87-75)46-34-36-64-70(38-46)86-44-74-54(24-8)62(32-16)82(94-74)78-58(28-12)50(20-4)68(90-78)40-66-48(18-2)56(26-10)76(88-66)80-60(30-14)52(22-6)72(92-80)42-84-64/h33-44,89-94H,17-32H2,1-16H3/b65-39-,66-40+,67-39+,68-40-,71-41-,72-42+,73-43-,74-44+,79-75-,80-76+,81-77+,82-78-,83-41+,83-63+,84-42+,84-64-,85-43+,85-69+,86-44+,86-70-
InChIKeySUHZUUKYVCILRI-WWPMZPSNSA-N
MW1251.77 g/mol
LogP21.38
Rot. Bonds17

About 3,4,8,9,12,13,26,27-octaethyl-20-(3,4,8,9,12,13,26,27-octaethyl-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5(31),6,8,10,12,14,16,18,20,22,24,26-tetradecaen-19-yl)-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5,7(30),8,10,12,14,16,18,20,22,24,26-tetradecaene

3,4,8,9,12,13,26,27-octaethyl-20-(3,4,8,9,12,13,26,27-octaethyl-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5(31),6,8,10,12,14,16,18,20,22,24,26-tetradecaen-19-yl)-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5,7(30),8,10,12,14,16,18,20,22,24,26-tetradecaene (PubChem CID 25075852) has the molecular formula C82H98N12 and a molecular weight of 1251.77 g/mol. Its IUPAC name is 3,4,8,9,12,13,26,27-octaethyl-20-(3,4,8,9,12,13,26,27-octaethyl-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5(31),6,8,10,12,14,16,18,20,22,24,26-tetradecaen-19-yl)-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5,7(30),8,10,12,14,16,18,20,22,24,26-tetradecaene.

Molecular Properties

Compound Name3,4,8,9,12,13,26,27-octaethyl-20-(3,4,8,9,12,13,26,27-octaethyl-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5(31),6,8,10,12,14,16,18,20,22,24,26-tetradecaen-19-yl)-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5,7(30),8,10,12,14,16,18,20,22,24,26-tetradecaene
PubChem CID25075852
Molecular FormulaC82H98N12
Molecular Weight1251.77 g/mol
Exact Mass1250.80
IUPAC Name3,4,8,9,12,13,26,27-octaethyl-20-(3,4,8,9,12,13,26,27-octaethyl-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5(31),6,8,10,12,14,16,18,20,22,24,26-tetradecaen-19-yl)-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5,7(30),8,10,12,14,16,18,20,22,24,26-tetradecaene
SMILESCCC1=C(CC)c2nc1cc1[nH]c(c(CC)c1CC)c1[nH]c(cnc3cc(-c4ccc5ncc6[nH]c(c7nc(cc8[nH]c(c(CC)c8CC)c8[nH]c(cnc5c4)c(CC)c8CC)C(CC)=C7CC)c(CC)c6CC)ccc3ncc3[nH]c2c(CC)c3CC)c(CC)c1CC
InChIInChI=1S/C82H98N12/c1-17-47-55(25-9)75-79-59(29-13)51(21-5)71(91-79)41-83-63-35-33-45(37-69(63)85-43-73-53(23-7)61(31-15)81(93-73)77-57(27-11)49(19-3)67(89-77)39-65(47)87-75)46-34-36-64-70(38-46)86-44-74-54(24-8)62(32-16)82(94-74)78-58(28-12)50(20-4)68(90-78)40-66-48(18-2)56(26-10)76(88-66)80-60(30-14)52(22-6)72(92-80)42-84-64/h33-44,89-94H,17-32H2,1-16H3/b65-39-,66-40+,67-39+,68-40-,71-41-,72-42+,73-43-,74-44+,79-75-,80-76+,81-77+,82-78-,83-41+,83-63+,84-42+,84-64-,85-43+,85-69+,86-44+,86-70-
InChIKeySUHZUUKYVCILRI-WWPMZPSNSA-N
XLogP21.38
TPSA172.08 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.77
LogP ≤ 521.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3,4,8,9,12,13,26,27-octaethyl-20-(3,4,8,9,12,13,26,27-octaethyl-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5(31),6,8,10,12,14,16,18,20,22,24,26-tetradecaen-19-yl)-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5,7(30),8,10,12,14,16,18,20,22,24,26-tetradecaene with MolForge

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6,10,13,17-Tetrabutyl-21,22,23,24-tetrazapentacyclo[16.2.1.12,5.18,11.112,15]tetracosa-1(21),2(24),3,5,7,9,11,13,15,17,19-undecaene
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Frequently Asked Questions

What is the IUPAC name of 3,4,8,9,12,13,26,27-octaethyl-20-(3,4,8,9,12,13,26,27-octaethyl-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5(31),6,8,10,12,14,16,18,20,22,24,26-tetradecaen-19-yl)-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5,7(30),8,10,12,14,16,18,20,22,24,26-tetradecaene?
The IUPAC name of 3,4,8,9,12,13,26,27-octaethyl-20-(3,4,8,9,12,13,26,27-octaethyl-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5(31),6,8,10,12,14,16,18,20,22,24,26-tetradecaen-19-yl)-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5,7(30),8,10,12,14,16,18,20,22,24,26-tetradecaene (CID 25075852) is 3,4,8,9,12,13,26,27-octaethyl-20-(3,4,8,9,12,13,26,27-octaethyl-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5(31),6,8,10,12,14,16,18,20,22,24,26-tetradecaen-19-yl)-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5,7(30),8,10,12,14,16,18,20,22,24,26-tetradecaene.
What is the SMILES notation for 3,4,8,9,12,13,26,27-octaethyl-20-(3,4,8,9,12,13,26,27-octaethyl-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5(31),6,8,10,12,14,16,18,20,22,24,26-tetradecaen-19-yl)-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5,7(30),8,10,12,14,16,18,20,22,24,26-tetradecaene?
The canonical SMILES for 3,4,8,9,12,13,26,27-octaethyl-20-(3,4,8,9,12,13,26,27-octaethyl-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5(31),6,8,10,12,14,16,18,20,22,24,26-tetradecaen-19-yl)-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5,7(30),8,10,12,14,16,18,20,22,24,26-tetradecaene is CCC1=C(CC)c2nc1cc1[nH]c(c(CC)c1CC)c1[nH]c(cnc3cc(-c4ccc5ncc6[nH]c(c7nc(cc8[nH]c(c(CC)c8CC)c8[nH]c(cnc5c4)c(CC)c8CC)C(CC)=C7CC)c(CC)c6CC)ccc3ncc3[nH]c2c(CC)c3CC)c(CC)c1CC.
What is the InChIKey of 3,4,8,9,12,13,26,27-octaethyl-20-(3,4,8,9,12,13,26,27-octaethyl-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5(31),6,8,10,12,14,16,18,20,22,24,26-tetradecaen-19-yl)-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5,7(30),8,10,12,14,16,18,20,22,24,26-tetradecaene?
The InChIKey is SUHZUUKYVCILRI-WWPMZPSNSA-N. The full InChI is InChI=1S/C82H98N12/c1-17-47-55(25-9)75-79-59(29-13)51(21-5)71(91-79)41-83-63-35-33-45(37-69(63)85-43-73-53(23-7)61(31-15)81(93-73)77-57(27-11)49(19-3)67(89-77)39-65(47)87-75)46-34-36-64-70(38-46)86-44-74-54(24-8)62(32-16)82(94-74)78-58(28-12)50(20-4)68(90-78)40-66-48(18-2)56(26-10)76(88-66)80-60(30-14)52(22-6)72(92-80)42-84-64/h33-44,89-94H,17-32H2,1-16H3/b65-39-,66-40+,67-39+,68-40-,71-41-,72-42+,73-43-,74-44+,79-75-,80-76+,81-77+,82-78-,83-41+,83-63+,84-42+,84-64-,85-43+,85-69+,86-44+,86-70-.
What are the key properties of 3,4,8,9,12,13,26,27-octaethyl-20-(3,4,8,9,12,13,26,27-octaethyl-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5(31),6,8,10,12,14,16,18,20,22,24,26-tetradecaen-19-yl)-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5,7(30),8,10,12,14,16,18,20,22,24,26-tetradecaene?
3,4,8,9,12,13,26,27-octaethyl-20-(3,4,8,9,12,13,26,27-octaethyl-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5(31),6,8,10,12,14,16,18,20,22,24,26-tetradecaen-19-yl)-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5,7(30),8,10,12,14,16,18,20,22,24,26-tetradecaene has a molecular weight of 1251.77 g/mol, XLogP of 21.38, 17 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8,9,12,13,26,27-octaethyl-20-(3,4,8,9,12,13,26,27-octaethyl-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5(31),6,8,10,12,14,16,18,20,22,24,26-tetradecaen-19-yl)-16,23,28,29,30,31-hexazahexacyclo[23.2.1.12,5.17,10.111,14.017,22]hentriaconta-1,3,5,7(30),8,10,12,14,16,18,20,22,24,26-tetradecaene is sourced from PubChem (CID 25075852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).