20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine

C112H160N2 — CID 101089183

IUPAC20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine
SMILESCCCCCCCCCCCCc1cc2c3cc(CCCCCCCCCCCC)cc4c5cc(CCCCCCCCCCCC)cc6c7cc(NCCCCCCCCCCC)cc8c9cc(NCCCCCCCCCCC)cc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C112H160N2/c1-7-13-19-25-31-37-41-47-53-59-65-83-71-89-90-72-84(66-60-54-48-42-38-32-26-20-14-8-2)74-92-94-76-86(68-62-56-50-44-40-34-28-22-16-10-4)78-96-98-80-88(114-70-64-58-52-46-36-30-24-18-12-6)82-100-99-81-87(113-69-63-57-51-45-35-29-23-17-11-5)79-97-95-77-85(67-61-55-49-43-39-33-27-21-15-9-3)75-93-91(73-83)101(89)107-108(102(90)92)110(104(94)96)112(106(98)100)111(105(97)99)109(107)103(93)95/h71-82,113-114H,7-70H2,1-6H3
InChIKeyUYFIMGBFMAUNDC-UHFFFAOYSA-N
MW1534.53 g/mol
LogP37.89
Rot. Bonds66

About 20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine

20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine (PubChem CID 101089183) has the molecular formula C112H160N2 and a molecular weight of 1534.53 g/mol. Its IUPAC name is 20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine.

Molecular Properties

Compound Name20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine
PubChem CID101089183
Molecular FormulaC112H160N2
Molecular Weight1534.53 g/mol
Exact Mass1533.26
IUPAC Name20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine
SMILESCCCCCCCCCCCCc1cc2c3cc(CCCCCCCCCCCC)cc4c5cc(CCCCCCCCCCCC)cc6c7cc(NCCCCCCCCCCC)cc8c9cc(NCCCCCCCCCCC)cc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11
InChIInChI=1S/C112H160N2/c1-7-13-19-25-31-37-41-47-53-59-65-83-71-89-90-72-84(66-60-54-48-42-38-32-26-20-14-8-2)74-92-94-76-86(68-62-56-50-44-40-34-28-22-16-10-4)78-96-98-80-88(114-70-64-58-52-46-36-30-24-18-12-6)82-100-99-81-87(113-69-63-57-51-45-35-29-23-17-11-5)79-97-95-77-85(67-61-55-49-43-39-33-27-21-15-9-3)75-93-91(73-83)101(89)107-108(102(90)92)110(104(94)96)112(106(98)100)111(105(97)99)109(107)103(93)95/h71-82,113-114H,7-70H2,1-6H3
InChIKeyUYFIMGBFMAUNDC-UHFFFAOYSA-N
XLogP37.89
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds66
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001534.53
LogP ≤ 537.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine?
The IUPAC name of 20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine (CID 101089183) is 20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine.
What is the SMILES notation for 20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine?
The canonical SMILES for 20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine is CCCCCCCCCCCCc1cc2c3cc(CCCCCCCCCCCC)cc4c5cc(CCCCCCCCCCCC)cc6c7cc(NCCCCCCCCCCC)cc8c9cc(NCCCCCCCCCCC)cc%10c%11cc(CCCCCCCCCCCC)cc%12c(c1)c2c1c(c34)c(c56)c(c78)c(c%109)c1c%12%11.
What is the InChIKey of 20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine?
The InChIKey is UYFIMGBFMAUNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H160N2/c1-7-13-19-25-31-37-41-47-53-59-65-83-71-89-90-72-84(66-60-54-48-42-38-32-26-20-14-8-2)74-92-94-76-86(68-62-56-50-44-40-34-28-22-16-10-4)78-96-98-80-88(114-70-64-58-52-46-36-30-24-18-12-6)82-100-99-81-87(113-69-63-57-51-45-35-29-23-17-11-5)79-97-95-77-85(67-61-55-49-43-39-33-27-21-15-9-3)75-93-91(73-83)101(89)107-108(102(90)92)110(104(94)96)112(106(98)100)111(105(97)99)109(107)103(93)95/h71-82,113-114H,7-70H2,1-6H3.
What are the key properties of 20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine?
20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine has a molecular weight of 1534.53 g/mol, XLogP of 37.89, 66 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 20,25,34,39-tetradodecyl-6-N,11-N-di(undecyl)tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-diamine is sourced from PubChem (CID 101089183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).