14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diol

C62H58N4O2 — CID 135756098

About 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diol

14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diol (PubChem CID 135756098) has the molecular formula C62H58N4O2 and a molecular weight of 891.17 g/mol. Its IUPAC name is 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diol.

Molecular Properties

• Compound Name: 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diol
• PubChem CID: 135756098
• Molecular Formula: C62H58N4O2
• Molecular Weight: 891.17 g/mol
• Exact Mass: 890.46
• IUPAC Name: 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diol
• SMILES: CC(C)(C)c1cc(/C2=C3\C=CC(=N3)c3c4c(c(O)c5ccccc35)=C/C(=C(\c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C3=N/C(=c5\c6c(c(O)c7ccccc57)C=C2N=6)C=C3)N=4)cc(C(C)(C)C)c1
• InChI: InChI=1S/C62H58N4O2/c1-59(2,3)35-25-33(26-36(29-35)60(4,5)6)51-45-21-23-47(63-45)53-39-17-13-16-20-42(39)58(68)44-32-50(66-56(44)53)52(34-27-37(61(7,8)9)30-38(28-34)62(10,11)12)46-22-24-48(64-46)54-40-18-14-15-19-41(40)57(67)43-31-49(51)65-55(43)54/h13-32,67-68H,1-12H3/b51-45-,51-49-,52-46-,52-50-,53-47-,54-48-
• InChIKey: FKPNHGRONWKQLS-GSNDZRSFSA-N
• XLogP: 12.00
• TPSA: 89.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.17
LogP ≤ 5	12.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diol?

The IUPAC name of 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diol (CID 135756098) is 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diol.

What is the SMILES notation for 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diol?

The canonical SMILES for 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diol is CC(C)(C)c1cc(/C2=C3\C=CC(=N3)c3c4c(c(O)c5ccccc35)=C/C(=C(\c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C3=N/C(=c5\c6c(c(O)c7ccccc57)C=C2N=6)C=C3)N=4)cc(C(C)(C)C)c1.

What is the InChIKey of 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diol?

The InChIKey is FKPNHGRONWKQLS-GSNDZRSFSA-N. The full InChI is InChI=1S/C62H58N4O2/c1-59(2,3)35-25-33(26-36(29-35)60(4,5)6)51-45-21-23-47(63-45)53-39-17-13-16-20-42(39)58(68)44-32-50(66-56(44)53)52(34-27-37(61(7,8)9)30-38(28-34)62(10,11)12)46-22-24-48(64-46)54-40-18-14-15-19-41(40)57(67)43-31-49(51)65-55(43)54/h13-32,67-68H,1-12H3/b51-45-,51-49-,52-46-,52-50-,53-47-,54-48-.

What are the key properties of 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diol?

14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diol has a molecular weight of 891.17 g/mol, XLogP of 12.00, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14,31-bis(3,5-ditert-butylphenyl)-12,29,35,37-tetrazanonacyclo[30.2.1.110,13.115,18.127,30.02,11.03,8.019,28.020,25]octatriaconta-1(35),2,4,6,8,10(38),11,13,15(37),16,18,20,22,24,26,28,30(36),31,33-nonadecaene-9,26-diol is sourced from PubChem (CID 135756098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).