N-(2-tert-butylphenyl)-N-[14,14-dimethyl-11-(4-phenylphenyl)-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]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine

C73H59NO2 — CID 164801466

About N-(2-tert-butylphenyl)-N-[14,14-dimethyl-11-(4-phenylphenyl)-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]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine

N-(2-tert-butylphenyl)-N-[14,14-dimethyl-11-(4-phenylphenyl)-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]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine (PubChem CID 164801466) has the molecular formula C73H59NO2 and a molecular weight of 982.28 g/mol. Its IUPAC name is N-(2-tert-butylphenyl)-N-[14,14-dimethyl-11-(4-phenylphenyl)-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]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine.

Molecular Properties

• Compound Name: N-(2-tert-butylphenyl)-N-[14,14-dimethyl-11-(4-phenylphenyl)-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]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine
• PubChem CID: 164801466
• Molecular Formula: C73H59NO2
• Molecular Weight: 982.28 g/mol
• Exact Mass: 981.45
• IUPAC Name: N-(2-tert-butylphenyl)-N-[14,14-dimethyl-11-(4-phenylphenyl)-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]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine
• SMILES: CC(C)(C)c1ccccc1N(c1ccc2c(c1)C(C)(C)c1cc(-c3ccc(-c4ccccc4)cc3)c3oc4ccccc4c3c1-2)c1ccc2c(c1)C(C)(C)c1c3c(c4c(oc5ccccc54)c1-2)-c1ccccc1C3(C)C
• InChI: InChI=1S/C73H59NO2/c1-70(2,3)54-27-17-18-28-58(54)74(46-36-38-49-56(40-46)73(8,9)67-65(49)69-64(51-25-15-20-30-60(51)76-69)62-47-23-13-16-26-53(47)72(6,7)66(62)67)45-35-37-48-55(39-45)71(4,5)57-41-52(44-33-31-43(32-34-44)42-21-11-10-12-22-42)68-63(61(48)57)50-24-14-19-29-59(50)75-68/h10-41H,1-9H3
• InChIKey: VBELMWQXNIAPDQ-UHFFFAOYSA-N
• XLogP: 20.51
• TPSA: 29.52 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.28
LogP ≤ 5	20.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(2-tert-butylphenyl)-N-[14,14-dimethyl-11-(4-phenylphenyl)-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]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine?

The IUPAC name of N-(2-tert-butylphenyl)-N-[14,14-dimethyl-11-(4-phenylphenyl)-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]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine (CID 164801466) is N-(2-tert-butylphenyl)-N-[14,14-dimethyl-11-(4-phenylphenyl)-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]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine.

What is the SMILES notation for N-(2-tert-butylphenyl)-N-[14,14-dimethyl-11-(4-phenylphenyl)-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]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine?

The canonical SMILES for N-(2-tert-butylphenyl)-N-[14,14-dimethyl-11-(4-phenylphenyl)-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]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine is CC(C)(C)c1ccccc1N(c1ccc2c(c1)C(C)(C)c1cc(-c3ccc(-c4ccccc4)cc3)c3oc4ccccc4c3c1-2)c1ccc2c(c1)C(C)(C)c1c3c(c4c(oc5ccccc54)c1-2)-c1ccccc1C3(C)C.

What is the InChIKey of N-(2-tert-butylphenyl)-N-[14,14-dimethyl-11-(4-phenylphenyl)-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]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine?

The InChIKey is VBELMWQXNIAPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H59NO2/c1-70(2,3)54-27-17-18-28-58(54)74(46-36-38-49-56(40-46)73(8,9)67-65(49)69-64(51-25-15-20-30-60(51)76-69)62-47-23-13-16-26-53(47)72(6,7)66(62)67)45-35-37-48-55(39-45)71(4,5)57-41-52(44-33-31-43(32-34-44)42-21-11-10-12-22-42)68-63(61(48)57)50-24-14-19-29-59(50)75-68/h10-41H,1-9H3.

What are the key properties of N-(2-tert-butylphenyl)-N-[14,14-dimethyl-11-(4-phenylphenyl)-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]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine?

N-(2-tert-butylphenyl)-N-[14,14-dimethyl-11-(4-phenylphenyl)-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]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine has a molecular weight of 982.28 g/mol, XLogP of 20.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-tert-butylphenyl)-N-[14,14-dimethyl-11-(4-phenylphenyl)-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]-18,18,21,21-tetramethyl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaen-15-amine is sourced from PubChem (CID 164801466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).