13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene

C84H126N4O4 — CID 102283941

IUPAC13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene
SMILESCCCCCCCCCCCCOc1cc2nc3c4cc(C(C)(C)C)cc5c6nc7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc7nc6c6c(C(C)(C)C)ccc(c3nc2cc1OCCCCCCCCCCCC)c6c45
InChIInChI=1S/C84H126N4O4/c1-11-15-19-23-27-31-35-39-43-47-53-89-72-59-68-69(60-73(72)90-54-48-44-40-36-32-28-24-20-16-12-2)86-80-65-57-63(83(5,6)7)58-66-76(65)77-64(79(80)85-68)51-52-67(84(8,9)10)78(77)82-81(66)87-70-61-74(91-55-49-45-41-37-33-29-25-21-17-13-3)75(62-71(70)88-82)92-56-50-46-42-38-34-30-26-22-18-14-4/h51-52,57-62H,11-50,53-56H2,1-10H3
InChIKeyCFJORUCCNRJHIA-UHFFFAOYSA-N
MW1255.96 g/mol
LogP26.57
Rot. Bonds48

About 13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene

13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene (PubChem CID 102283941) has the molecular formula C84H126N4O4 and a molecular weight of 1255.96 g/mol. Its IUPAC name is 13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene.

Molecular Properties

Compound Name13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene
PubChem CID102283941
Molecular FormulaC84H126N4O4
Molecular Weight1255.96 g/mol
Exact Mass1254.98
IUPAC Name13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene
SMILESCCCCCCCCCCCCOc1cc2nc3c4cc(C(C)(C)C)cc5c6nc7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc7nc6c6c(C(C)(C)C)ccc(c3nc2cc1OCCCCCCCCCCCC)c6c45
InChIInChI=1S/C84H126N4O4/c1-11-15-19-23-27-31-35-39-43-47-53-89-72-59-68-69(60-73(72)90-54-48-44-40-36-32-28-24-20-16-12-2)86-80-65-57-63(83(5,6)7)58-66-76(65)77-64(79(80)85-68)51-52-67(84(8,9)10)78(77)82-81(66)87-70-61-74(91-55-49-45-41-37-33-29-25-21-17-13-3)75(62-71(70)88-82)92-56-50-46-42-38-34-30-26-22-18-14-4/h51-52,57-62H,11-50,53-56H2,1-10H3
InChIKeyCFJORUCCNRJHIA-UHFFFAOYSA-N
XLogP26.57
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds48
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001255.96
LogP ≤ 526.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

13,29-ditert-butyl-6,7,21,22-tetrahexadecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene
CID 102283940
14,29-ditert-butyl-6,7,21,22-tetrakis(4-decoxyphenyl)-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4(9),5,7,10,12,14,16(32),17,19(24),20,22,25,27(31),28-hexadecaene
CID 102408073
11-decoxy-2,3,6,7,12-pentahexoxyphenanthro[9,10-b]quinoxaline
CID 101484638
1-tert-butyl-2-heptoxybenzene
CID 64763672
6,7,16,17,26,27-hexabutoxy-3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene
CID 86222385
18,19-didodecoxy-3,6,9,12,15,22-hexazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2,4,6,8,10,12,14,16,18,20-undecaene-4,5,10,11-tetracarbonitrile
CID 132565096
2-tert-butyl-9,10-di(heptadecoxy)anthracene
CID 139930060
2-tert-butyl-9,10-dioctadecoxyanthracene
CID 139930365
2-tert-butyl-9,10-dioctoxyanthracene
CID 139930300
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
1,2,4,5-tetrakis-decoxybenzene
CID 10556791

Frequently Asked Questions

What is the IUPAC name of 13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene?
The IUPAC name of 13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene (CID 102283941) is 13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene.
What is the SMILES notation for 13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene?
The canonical SMILES for 13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene is CCCCCCCCCCCCOc1cc2nc3c4cc(C(C)(C)C)cc5c6nc7cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)cc7nc6c6c(C(C)(C)C)ccc(c3nc2cc1OCCCCCCCCCCCC)c6c45.
What is the InChIKey of 13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene?
The InChIKey is CFJORUCCNRJHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H126N4O4/c1-11-15-19-23-27-31-35-39-43-47-53-89-72-59-68-69(60-73(72)90-54-48-44-40-36-32-28-24-20-16-12-2)86-80-65-57-63(83(5,6)7)58-66-76(65)77-64(79(80)85-68)51-52-67(84(8,9)10)78(77)82-81(66)87-70-61-74(91-55-49-45-41-37-33-29-25-21-17-13-3)75(62-71(70)88-82)92-56-50-46-42-38-34-30-26-22-18-14-4/h51-52,57-62H,11-50,53-56H2,1-10H3.
What are the key properties of 13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene?
13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene has a molecular weight of 1255.96 g/mol, XLogP of 26.57, 48 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13,29-ditert-butyl-6,7,21,22-tetradodecoxy-3,10,18,25-tetrazaoctacyclo[14.14.2.02,11.04,9.012,32.017,26.019,24.027,31]dotriaconta-1(30),2,4,6,8,10,12,14,16(32),17,19,21,23,25,27(31),28-hexadecaene is sourced from PubChem (CID 102283941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).