N-[[17-[(adamantane-1-carbonylamino)methyl]-11,23-bis(2-phenylethynyl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]adamantane-1-carboxamide

C80H90N2O6 — CID 10653885

About N-[[17-[(adamantane-1-carbonylamino)methyl]-11,23-bis(2-phenylethynyl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]adamantane-1-carboxamide

N-[[17-[(adamantane-1-carbonylamino)methyl]-11,23-bis(2-phenylethynyl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]adamantane-1-carboxamide (PubChem CID 10653885) has the molecular formula C80H90N2O6 and a molecular weight of 1175.61 g/mol. Its IUPAC name is N-[[17-[(adamantane-1-carbonylamino)methyl]-11,23-bis(2-phenylethynyl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[17-[(adamantane-1-carbonylamino)methyl]-11,23-bis(2-phenylethynyl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]adamantane-1-carboxamide
• PubChem CID: 10653885
• Molecular Formula: C80H90N2O6
• Molecular Weight: 1175.61 g/mol
• Exact Mass: 1174.68
• IUPAC Name: N-[[17-[(adamantane-1-carbonylamino)methyl]-11,23-bis(2-phenylethynyl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]adamantane-1-carboxamide
• SMILES: CCCOc1c2cc(C#Cc3ccccc3)cc1Cc1cc(CNC(=O)C34CC5CC(CC(C5)C3)C4)cc(c1OCCC)Cc1cc(C#Cc3ccccc3)cc(c1OCCC)Cc1cc(CNC(=O)C34CC5CC(CC(C5)C3)C4)cc(c1OCCC)C2
• InChI: InChI=1S/C80H90N2O6/c1-5-23-85-73-65-33-55(21-19-53-15-11-9-12-16-53)34-66(73)42-70-38-64(52-82-78(84)80-48-60-30-61(49-80)32-62(31-60)50-80)40-72(76(70)88-26-8-4)44-68-36-56(22-20-54-17-13-10-14-18-54)35-67(74(68)86-24-6-2)43-71-39-63(37-69(41-65)75(71)87-25-7-3)51-81-77(83)79-45-57-27-58(46-79)29-59(28-57)47-79/h9-18,33-40,57-62H,5-8,23-32,41-52H2,1-4H3,(H,81,83)(H,82,84)
• InChIKey: FVKZDNLHHPQMKM-UHFFFAOYSA-N
• XLogP: 15.98
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.61
LogP ≤ 5	15.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[17-[(adamantane-1-carbonylamino)methyl]-11,23-bis(2-phenylethynyl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]adamantane-1-carboxamide?

The IUPAC name of N-[[17-[(adamantane-1-carbonylamino)methyl]-11,23-bis(2-phenylethynyl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]adamantane-1-carboxamide (CID 10653885) is N-[[17-[(adamantane-1-carbonylamino)methyl]-11,23-bis(2-phenylethynyl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]adamantane-1-carboxamide.

What is the SMILES notation for N-[[17-[(adamantane-1-carbonylamino)methyl]-11,23-bis(2-phenylethynyl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]adamantane-1-carboxamide?

The canonical SMILES for N-[[17-[(adamantane-1-carbonylamino)methyl]-11,23-bis(2-phenylethynyl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]adamantane-1-carboxamide is CCCOc1c2cc(C#Cc3ccccc3)cc1Cc1cc(CNC(=O)C34CC5CC(CC(C5)C3)C4)cc(c1OCCC)Cc1cc(C#Cc3ccccc3)cc(c1OCCC)Cc1cc(CNC(=O)C34CC5CC(CC(C5)C3)C4)cc(c1OCCC)C2.

What is the InChIKey of N-[[17-[(adamantane-1-carbonylamino)methyl]-11,23-bis(2-phenylethynyl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]adamantane-1-carboxamide?

The InChIKey is FVKZDNLHHPQMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H90N2O6/c1-5-23-85-73-65-33-55(21-19-53-15-11-9-12-16-53)34-66(73)42-70-38-64(52-82-78(84)80-48-60-30-61(49-80)32-62(31-60)50-80)40-72(76(70)88-26-8-4)44-68-36-56(22-20-54-17-13-10-14-18-54)35-67(74(68)86-24-6-2)43-71-39-63(37-69(41-65)75(71)87-25-7-3)51-81-77(83)79-45-57-27-58(46-79)29-59(28-57)47-79/h9-18,33-40,57-62H,5-8,23-32,41-52H2,1-4H3,(H,81,83)(H,82,84).

What are the key properties of N-[[17-[(adamantane-1-carbonylamino)methyl]-11,23-bis(2-phenylethynyl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]adamantane-1-carboxamide?

N-[[17-[(adamantane-1-carbonylamino)methyl]-11,23-bis(2-phenylethynyl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]adamantane-1-carboxamide has a molecular weight of 1175.61 g/mol, XLogP of 15.98, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[17-[(adamantane-1-carbonylamino)methyl]-11,23-bis(2-phenylethynyl)-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]methyl]adamantane-1-carboxamide is sourced from PubChem (CID 10653885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).