N-(4-tert-butylphenyl)-N-[14,14-dimethyl-11-(2,4,6-trimethylphenyl)-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]-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

C98H117NO2 — CID 163450918

About N-(4-tert-butylphenyl)-N-[14,14-dimethyl-11-(2,4,6-trimethylphenyl)-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]-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-(4-tert-butylphenyl)-N-[14,14-dimethyl-11-(2,4,6-trimethylphenyl)-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]-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 163450918) has the molecular formula C98H117NO2 and a molecular weight of 1341.02 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[14,14-dimethyl-11-(2,4,6-trimethylphenyl)-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]-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-(4-tert-butylphenyl)-N-[14,14-dimethyl-11-(2,4,6-trimethylphenyl)-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]-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: 163450918
• Molecular Formula: C98H117NO2
• Molecular Weight: 1341.02 g/mol
• Exact Mass: 1339.91
• IUPAC Name: N-(4-tert-butylphenyl)-N-[14,14-dimethyl-11-(2,4,6-trimethylphenyl)-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]-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(c3ccc(C(C)(C)C)cc3)c3ccc4c(c3)C(C)(C)c3cc(-c5c(C)cc(C)cc5C)c5oc6ccccc6c5c3-4)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC
• InChI: InChI=1S/C98H117NO2/c1-13-17-21-25-29-37-55-97(56-38-30-26-22-18-14-2)80-53-54-88-92(75-41-33-35-43-86(75)100-88)91(80)78-64-83-77(63-84(78)97)73-51-49-72(62-82(73)98(83,57-39-31-27-23-19-15-3)58-40-32-28-24-20-16-4)99(70-47-45-69(46-48-70)95(8,9)10)71-50-52-74-81(61-71)96(11,12)85-65-79(89-67(6)59-66(5)60-68(89)7)94-93(90(74)85)76-42-34-36-44-87(76)101-94/h33-36,41-54,59-65H,13-32,37-40,55-58H2,1-12H3
• InChIKey: HBKRZJRGHVSFDU-UHFFFAOYSA-N
• XLogP: 30.69
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 32
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1341.02
LogP ≤ 5	30.69
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-(4-tert-butylphenyl)-N-[14,14-dimethyl-11-(2,4,6-trimethylphenyl)-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]-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-(4-tert-butylphenyl)-N-[14,14-dimethyl-11-(2,4,6-trimethylphenyl)-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]-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 163450918) is N-(4-tert-butylphenyl)-N-[14,14-dimethyl-11-(2,4,6-trimethylphenyl)-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]-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-(4-tert-butylphenyl)-N-[14,14-dimethyl-11-(2,4,6-trimethylphenyl)-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]-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-(4-tert-butylphenyl)-N-[14,14-dimethyl-11-(2,4,6-trimethylphenyl)-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]-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(c3ccc(C(C)(C)C)cc3)c3ccc4c(c3)C(C)(C)c3cc(-c5c(C)cc(C)cc5C)c5oc6ccccc6c5c3-4)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[14,14-dimethyl-11-(2,4,6-trimethylphenyl)-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]-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 HBKRZJRGHVSFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H117NO2/c1-13-17-21-25-29-37-55-97(56-38-30-26-22-18-14-2)80-53-54-88-92(75-41-33-35-43-86(75)100-88)91(80)78-64-83-77(63-84(78)97)73-51-49-72(62-82(73)98(83,57-39-31-27-23-19-15-3)58-40-32-28-24-20-16-4)99(70-47-45-69(46-48-70)95(8,9)10)71-50-52-74-81(61-71)96(11,12)85-65-79(89-67(6)59-66(5)60-68(89)7)94-93(90(74)85)76-42-34-36-44-87(76)101-94/h33-36,41-54,59-65H,13-32,37-40,55-58H2,1-12H3.

What are the key properties of N-(4-tert-butylphenyl)-N-[14,14-dimethyl-11-(2,4,6-trimethylphenyl)-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]-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-(4-tert-butylphenyl)-N-[14,14-dimethyl-11-(2,4,6-trimethylphenyl)-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]-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 1341.02 g/mol, XLogP of 30.69, 32 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[14,14-dimethyl-11-(2,4,6-trimethylphenyl)-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]-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 163450918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).