benzene;5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxy-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene

C67H87N5O5 — CID 139196684

About benzene;5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxy-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene

benzene;5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxy-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene (PubChem CID 139196684) has the molecular formula C67H87N5O5 and a molecular weight of 1042.46 g/mol. Its IUPAC name is benzene;5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxy-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene.

Molecular Properties

• Compound Name: benzene;5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxy-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene
• PubChem CID: 139196684
• Molecular Formula: C67H87N5O5
• Molecular Weight: 1042.46 g/mol
• Exact Mass: 1041.67
• IUPAC Name: benzene;5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxy-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene
• SMILES: COc1c2cc(C(C)(C)C)cc1Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)N2.c1ccccc1.c1ccccc1
• InChI: InChI=1S/C55H75N5O5.2C6H6/c1-51(2,3)31-21-36-46(61-16)37(22-31)57-39-24-33(53(7,8)9)26-41(48(39)63-18)59-43-28-35(55(13,14)15)30-45(50(43)65-20)60-44-29-34(54(10,11)12)27-42(49(44)64-19)58-40-25-32(52(4,5)6)23-38(56-36)47(40)62-17;2*1-2-4-6-5-3-1/h21-30,56-60H,1-20H3;2*1-6H
• InChIKey: XYEUNPHPMGSTOT-UHFFFAOYSA-N
• XLogP: 18.62
• TPSA: 106.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.46
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzene;5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxy-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene?

The IUPAC name of benzene;5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxy-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene (CID 139196684) is benzene;5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxy-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene.

What is the SMILES notation for benzene;5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxy-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene?

The canonical SMILES for benzene;5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxy-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene is COc1c2cc(C(C)(C)C)cc1Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)Nc1cc(C(C)(C)C)cc(c1OC)N2.c1ccccc1.c1ccccc1.

What is the InChIKey of benzene;5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxy-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene?

The InChIKey is XYEUNPHPMGSTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H75N5O5.2C6H6/c1-51(2,3)31-21-36-46(61-16)37(22-31)57-39-24-33(53(7,8)9)26-41(48(39)63-18)59-43-28-35(55(13,14)15)30-45(50(43)65-20)60-44-29-34(54(10,11)12)27-42(49(44)64-19)58-40-25-32(52(4,5)6)23-38(56-36)47(40)62-17;2*1-2-4-6-5-3-1/h21-30,56-60H,1-20H3;2*1-6H.

What are the key properties of benzene;5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxy-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene?

benzene;5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxy-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene has a molecular weight of 1042.46 g/mol, XLogP of 18.62, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzene;5,11,17,23,29-pentatert-butyl-31,32,33,34,35-pentamethoxy-2,8,14,20,26-pentazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3,5,7(35),9,11,13(34),15,17,19(33),21(32),22,24,27(31),28-pentadecaene is sourced from PubChem (CID 139196684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).