28-(4-tert-butylphenyl)-18-[4-[2-methyl-1-[3-(18-phenyl-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaen-28-yl)phenyl]propan-2-yl]phenyl]-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene

C96H64N2O2 — CID 166881223

About 28-(4-tert-butylphenyl)-18-[4-[2-methyl-1-[3-(18-phenyl-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaen-28-yl)phenyl]propan-2-yl]phenyl]-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene

28-(4-tert-butylphenyl)-18-[4-[2-methyl-1-[3-(18-phenyl-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaen-28-yl)phenyl]propan-2-yl]phenyl]-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene (PubChem CID 166881223) has the molecular formula C96H64N2O2 and a molecular weight of 1277.58 g/mol. Its IUPAC name is 28-(4-tert-butylphenyl)-18-[4-[2-methyl-1-[3-(18-phenyl-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaen-28-yl)phenyl]propan-2-yl]phenyl]-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene.

Molecular Properties

• Compound Name: 28-(4-tert-butylphenyl)-18-[4-[2-methyl-1-[3-(18-phenyl-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaen-28-yl)phenyl]propan-2-yl]phenyl]-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene
• PubChem CID: 166881223
• Molecular Formula: C96H64N2O2
• Molecular Weight: 1277.58 g/mol
• Exact Mass: 1276.50
• IUPAC Name: 28-(4-tert-butylphenyl)-18-[4-[2-methyl-1-[3-(18-phenyl-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaen-28-yl)phenyl]propan-2-yl]phenyl]-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene
• SMILES: CC(C)(C)c1ccc(-c2ccc3cc4c5c6c(cc7c8cc9ccc(-c%10ccc(C(C)(C)Cc%11cccc(-c%12ccc%13cc%14c%15c%16c(cc%17c%18cc%19ccc(-c%20ccccc%20)cc%19cc%18n(c%14cc%13c%12)c%17%15)oc%12ccccc%12%16)c%11)cc%10)cc9cc8n(c4cc3c2)c75)oc2ccccc26)cc1
• InChI: InChI=1S/C96H64N2O2/c1-95(2,3)71-34-30-56(31-35-71)60-24-28-65-45-79-83(49-69(65)41-60)97-82-48-68-40-61(23-27-64(68)44-76(82)78-52-87-89(91(79)93(78)97)73-18-9-11-20-85(73)99-87)57-32-36-72(37-33-57)96(4,5)53-54-14-13-17-58(38-54)62-25-29-66-46-80-84(50-70(66)42-62)98-81-47-67-39-59(55-15-7-6-8-16-55)22-26-63(67)43-75(81)77-51-88-90(92(80)94(77)98)74-19-10-12-21-86(74)100-88/h6-52H,53H2,1-5H3
• InChIKey: SPTHVFQYAQLNFS-UHFFFAOYSA-N
• XLogP: 26.88
• TPSA: 35.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1277.58
LogP ≤ 5	26.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 28-(4-tert-butylphenyl)-18-[4-[2-methyl-1-[3-(18-phenyl-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaen-28-yl)phenyl]propan-2-yl]phenyl]-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene?

The IUPAC name of 28-(4-tert-butylphenyl)-18-[4-[2-methyl-1-[3-(18-phenyl-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaen-28-yl)phenyl]propan-2-yl]phenyl]-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene (CID 166881223) is 28-(4-tert-butylphenyl)-18-[4-[2-methyl-1-[3-(18-phenyl-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaen-28-yl)phenyl]propan-2-yl]phenyl]-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene.

What is the SMILES notation for 28-(4-tert-butylphenyl)-18-[4-[2-methyl-1-[3-(18-phenyl-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaen-28-yl)phenyl]propan-2-yl]phenyl]-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene?

The canonical SMILES for 28-(4-tert-butylphenyl)-18-[4-[2-methyl-1-[3-(18-phenyl-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaen-28-yl)phenyl]propan-2-yl]phenyl]-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene is CC(C)(C)c1ccc(-c2ccc3cc4c5c6c(cc7c8cc9ccc(-c%10ccc(C(C)(C)Cc%11cccc(-c%12ccc%13cc%14c%15c%16c(cc%17c%18cc%19ccc(-c%20ccccc%20)cc%19cc%18n(c%14cc%13c%12)c%17%15)oc%12ccccc%12%16)c%11)cc%10)cc9cc8n(c4cc3c2)c75)oc2ccccc26)cc1.

What is the InChIKey of 28-(4-tert-butylphenyl)-18-[4-[2-methyl-1-[3-(18-phenyl-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaen-28-yl)phenyl]propan-2-yl]phenyl]-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene?

The InChIKey is SPTHVFQYAQLNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H64N2O2/c1-95(2,3)71-34-30-56(31-35-71)60-24-28-65-45-79-83(49-69(65)41-60)97-82-48-68-40-61(23-27-64(68)44-76(82)78-52-87-89(91(79)93(78)97)73-18-9-11-20-85(73)99-87)57-32-36-72(37-33-57)96(4,5)53-54-14-13-17-58(38-54)62-25-29-66-46-80-84(50-70(66)42-62)98-81-47-67-39-59(55-15-7-6-8-16-55)22-26-63(67)43-75(81)77-51-88-90(92(80)94(77)98)74-19-10-12-21-86(74)100-88/h6-52H,53H2,1-5H3.

What are the key properties of 28-(4-tert-butylphenyl)-18-[4-[2-methyl-1-[3-(18-phenyl-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaen-28-yl)phenyl]propan-2-yl]phenyl]-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene?

28-(4-tert-butylphenyl)-18-[4-[2-methyl-1-[3-(18-phenyl-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaen-28-yl)phenyl]propan-2-yl]phenyl]-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene has a molecular weight of 1277.58 g/mol, XLogP of 26.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28-(4-tert-butylphenyl)-18-[4-[2-methyl-1-[3-(18-phenyl-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaen-28-yl)phenyl]propan-2-yl]phenyl]-9-oxa-23-azanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene is sourced from PubChem (CID 166881223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).