N-[11-(3,5-dimethylphenyl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,6-diphenylphenyl)-15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine

C105H115NO2 — CID 163443685

About N-[11-(3,5-dimethylphenyl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,6-diphenylphenyl)-15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine

N-[11-(3,5-dimethylphenyl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,6-diphenylphenyl)-15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine (PubChem CID 163443685) has the molecular formula C105H115NO2 and a molecular weight of 1423.08 g/mol. Its IUPAC name is N-[11-(3,5-dimethylphenyl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,6-diphenylphenyl)-15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine.

Molecular Properties

• Compound Name: N-[11-(3,5-dimethylphenyl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,6-diphenylphenyl)-15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine
• PubChem CID: 163443685
• Molecular Formula: C105H115NO2
• Molecular Weight: 1423.08 g/mol
• Exact Mass: 1421.89
• IUPAC Name: N-[11-(3,5-dimethylphenyl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,6-diphenylphenyl)-15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine
• SMILES: CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5cc(C)cc(C)c5)c5oc6ccccc6c5c3-4)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C105H115NO2/c1-9-13-17-21-25-39-60-104(61-40-26-22-18-14-10-2)88-58-59-96-99(83-48-35-37-52-94(83)107-96)98(88)87-71-91-86(70-92(87)104)81-56-54-78(68-90(81)105(91,62-41-27-23-19-15-11-3)63-42-28-24-20-16-12-4)106(101-79(74-44-31-29-32-45-74)50-43-51-80(101)75-46-33-30-34-47-75)77-55-57-82-89(67-77)103(7,8)93-69-85(76-65-72(5)64-73(6)66-76)102-100(97(82)93)84-49-36-38-53-95(84)108-102/h29-38,43-59,64-71H,9-28,39-42,60-63H2,1-8H3
• InChIKey: PRPLKOGBEPMVOK-UHFFFAOYSA-N
• XLogP: 32.41
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 34
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1423.08
LogP ≤ 5	32.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[11-(3,5-dimethylphenyl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,6-diphenylphenyl)-15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine?

The IUPAC name of N-[11-(3,5-dimethylphenyl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,6-diphenylphenyl)-15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine (CID 163443685) is N-[11-(3,5-dimethylphenyl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,6-diphenylphenyl)-15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine.

What is the SMILES notation for N-[11-(3,5-dimethylphenyl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,6-diphenylphenyl)-15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine?

The canonical SMILES for N-[11-(3,5-dimethylphenyl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,6-diphenylphenyl)-15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine is CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5cc(C)cc(C)c5)c5oc6ccccc6c5c3-4)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC.

What is the InChIKey of N-[11-(3,5-dimethylphenyl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,6-diphenylphenyl)-15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine?

The InChIKey is PRPLKOGBEPMVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H115NO2/c1-9-13-17-21-25-39-60-104(61-40-26-22-18-14-10-2)88-58-59-96-99(83-48-35-37-52-94(83)107-96)98(88)87-71-91-86(70-92(87)104)81-56-54-78(68-90(81)105(91,62-41-27-23-19-15-11-3)63-42-28-24-20-16-12-4)106(101-79(74-44-31-29-32-45-74)50-43-51-80(101)75-46-33-30-34-47-75)77-55-57-82-89(67-77)103(7,8)93-69-85(76-65-72(5)64-73(6)66-76)102-100(97(82)93)84-49-36-38-53-95(84)108-102/h29-38,43-59,64-71H,9-28,39-42,60-63H2,1-8H3.

What are the key properties of N-[11-(3,5-dimethylphenyl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,6-diphenylphenyl)-15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine?

N-[11-(3,5-dimethylphenyl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,6-diphenylphenyl)-15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine has a molecular weight of 1423.08 g/mol, XLogP of 32.41, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[11-(3,5-dimethylphenyl)-14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-N-(2,6-diphenylphenyl)-15,15,25,25-tetraoctyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-amine is sourced from PubChem (CID 163443685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).