tert-butyl 2-[4-[2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C108H148N14O14 — CID 72713369

About tert-butyl 2-[4-[2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[4-[2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 72713369) has the molecular formula C108H148N14O14 and a molecular weight of 1866.46 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 72713369
• Molecular Formula: C108H148N14O14
• Molecular Weight: 1866.46 g/mol
• Exact Mass: 1865.13
• IUPAC Name: tert-butyl 2-[4-[2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: Cc1cc(C)c(-c2c3nc(c(-c4ccc(CNC(=O)CN5CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC5)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(CNC(=O)CN6CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC6)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
• InChI: InChI=1S/C108H148N14O14/c1-71-57-73(3)97(74(4)58-71)101-85-37-33-81(111-85)99(79-29-25-77(26-30-79)61-109-89(123)63-115-41-45-117(65-91(125)131-103(7,8)9)49-53-121(69-95(129)135-107(19,20)21)54-50-118(46-42-115)66-92(126)132-104(10,11)12)83-35-39-87(113-83)102(98-75(5)59-72(2)60-76(98)6)88-40-36-84(114-88)100(82-34-38-86(101)112-82)80-31-27-78(28-32-80)62-110-90(124)64-116-43-47-119(67-93(127)133-105(13,14)15)51-55-122(70-96(130)136-108(22,23)24)56-52-120(48-44-116)68-94(128)134-106(16,17)18/h25-40,57-60,111,114H,41-56,61-70H2,1-24H3,(H,109,123)(H,110,124)/b99-81-,99-83-,100-82-,100-84-,101-85+,101-86+,102-87+,102-88+
• InChIKey: BGKBBMYWGVWOPH-JAFNHZALSA-N
• XLogP: 14.90
• TPSA: 299.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1866.46
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 72713369) is tert-butyl 2-[4-[2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is Cc1cc(C)c(-c2c3nc(c(-c4ccc(CNC(=O)CN5CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC5)cc4)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5ccc(CNC(=O)CN6CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC6)cc5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.

What is the InChIKey of tert-butyl 2-[4-[2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is BGKBBMYWGVWOPH-JAFNHZALSA-N. The full InChI is InChI=1S/C108H148N14O14/c1-71-57-73(3)97(74(4)58-71)101-85-37-33-81(111-85)99(79-29-25-77(26-30-79)61-109-89(123)63-115-41-45-117(65-91(125)131-103(7,8)9)49-53-121(69-95(129)135-107(19,20)21)54-50-118(46-42-115)66-92(126)132-104(10,11)12)83-35-39-87(113-83)102(98-75(5)59-72(2)60-76(98)6)88-40-36-84(114-88)100(82-34-38-86(101)112-82)80-31-27-78(28-32-80)62-110-90(124)64-116-43-47-119(67-93(127)133-105(13,14)15)51-55-122(70-96(130)136-108(22,23)24)56-52-120(48-44-116)68-94(128)134-106(16,17)18/h25-40,57-60,111,114H,41-56,61-70H2,1-24H3,(H,109,123)(H,110,124)/b99-81-,99-83-,100-82-,100-84-,101-85+,101-86+,102-87+,102-88+.

What are the key properties of tert-butyl 2-[4-[2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

tert-butyl 2-[4-[2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 1866.46 g/mol, XLogP of 14.90, 24 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[2-[[4-[10,20-bis(2,4,6-trimethylphenyl)-15-[4-[[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methylamino]-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 72713369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).