5,13,20,27,34-pentakis(2,4,4-trimethylpentan-2-yl)-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4,6,8(40),9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-36,37,38,39,40-pentol

C75H105N5O5 — CID 136742092

About 5,13,20,27,34-pentakis(2,4,4-trimethylpentan-2-yl)-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4,6,8(40),9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-36,37,38,39,40-pentol

5,13,20,27,34-pentakis(2,4,4-trimethylpentan-2-yl)-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4,6,8(40),9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-36,37,38,39,40-pentol (PubChem CID 136742092) has the molecular formula C75H105N5O5 and a molecular weight of 1156.69 g/mol. Its IUPAC name is 5,13,20,27,34-pentakis(2,4,4-trimethylpentan-2-yl)-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4,6,8(40),9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-36,37,38,39,40-pentol.

Molecular Properties

• Compound Name: 5,13,20,27,34-pentakis(2,4,4-trimethylpentan-2-yl)-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4,6,8(40),9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-36,37,38,39,40-pentol
• PubChem CID: 136742092
• Molecular Formula: C75H105N5O5
• Molecular Weight: 1156.69 g/mol
• Exact Mass: 1155.81
• IUPAC Name: 5,13,20,27,34-pentakis(2,4,4-trimethylpentan-2-yl)-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4,6,8(40),9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-36,37,38,39,40-pentol
• SMILES: CC(C)(C)CC(C)(C)c1cc2c(O)c(c1)/N=C\c1c(C(C)(C)CC(C)(C)C)ccc(c1O)/N=C\c1cc(C(C)(C)CC(C)(C)C)cc(c1O)/N=C/c1cc(C(C)(C)CC(C)(C)C)cc(c1O)/N=C\c1cc(C(C)(C)CC(C)(C)C)cc(c1O)/N=C\2
• InChI: InChI=1S/C75H105N5O5/c1-66(2,3)41-71(16,17)50-28-46-36-76-56-27-26-55(75(24,25)45-70(13,14)15)54(65(56)85)40-80-60-35-53(74(22,23)44-69(10,11)12)31-49(64(60)84)39-79-59-34-52(73(20,21)43-68(7,8)9)30-48(63(59)83)38-78-58-33-51(72(18,19)42-67(4,5)6)29-47(62(58)82)37-77-57(32-50)61(46)81/h26-40,81-85H,41-45H2,1-25H3/b76-36-,77-37+,78-38-,79-39-,80-40-
• InChIKey: RFFVWQFZQCYZQT-UZYUWJHSSA-N
• XLogP: 20.85
• TPSA: 162.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1156.69
LogP ≤ 5	20.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5,13,20,27,34-pentakis(2,4,4-trimethylpentan-2-yl)-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4,6,8(40),9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-36,37,38,39,40-pentol?

The IUPAC name of 5,13,20,27,34-pentakis(2,4,4-trimethylpentan-2-yl)-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4,6,8(40),9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-36,37,38,39,40-pentol (CID 136742092) is 5,13,20,27,34-pentakis(2,4,4-trimethylpentan-2-yl)-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4,6,8(40),9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-36,37,38,39,40-pentol.

What is the SMILES notation for 5,13,20,27,34-pentakis(2,4,4-trimethylpentan-2-yl)-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4,6,8(40),9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-36,37,38,39,40-pentol?

The canonical SMILES for 5,13,20,27,34-pentakis(2,4,4-trimethylpentan-2-yl)-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4,6,8(40),9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-36,37,38,39,40-pentol is CC(C)(C)CC(C)(C)c1cc2c(O)c(c1)/N=C\c1c(C(C)(C)CC(C)(C)C)ccc(c1O)/N=C\c1cc(C(C)(C)CC(C)(C)C)cc(c1O)/N=C/c1cc(C(C)(C)CC(C)(C)C)cc(c1O)/N=C\c1cc(C(C)(C)CC(C)(C)C)cc(c1O)/N=C\2.

What is the InChIKey of 5,13,20,27,34-pentakis(2,4,4-trimethylpentan-2-yl)-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4,6,8(40),9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-36,37,38,39,40-pentol?

The InChIKey is RFFVWQFZQCYZQT-UZYUWJHSSA-N. The full InChI is InChI=1S/C75H105N5O5/c1-66(2,3)41-71(16,17)50-28-46-36-76-56-27-26-55(75(24,25)45-70(13,14)15)54(65(56)85)40-80-60-35-53(74(22,23)44-69(10,11)12)31-49(64(60)84)39-79-59-34-52(73(20,21)43-68(7,8)9)30-48(63(59)83)38-78-58-33-51(72(18,19)42-67(4,5)6)29-47(62(58)82)37-77-57(32-50)61(46)81/h26-40,81-85H,41-45H2,1-25H3/b76-36-,77-37+,78-38-,79-39-,80-40-.

What are the key properties of 5,13,20,27,34-pentakis(2,4,4-trimethylpentan-2-yl)-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4,6,8(40),9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-36,37,38,39,40-pentol?

5,13,20,27,34-pentakis(2,4,4-trimethylpentan-2-yl)-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4,6,8(40),9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-36,37,38,39,40-pentol has a molecular weight of 1156.69 g/mol, XLogP of 20.85, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,13,20,27,34-pentakis(2,4,4-trimethylpentan-2-yl)-2,9,16,23,30-pentazahexacyclo[30.3.1.14,8.111,15.118,22.125,29]tetraconta-1(35),2,4,6,8(40),9,11(39),12,14,16,18(38),19,21,23,25(37),26,28,30,32(36),33-icosaene-36,37,38,39,40-pentol is sourced from PubChem (CID 136742092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).