zinc 5-(4-tert-butylphenoxy)-16-[4-[2-[3-[2-[4-[5-(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]-3,5-di(propan-2-yl)phenyl]ethynyl]-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

C145H120N6O6Zn — CID 22835313

About zinc 5-(4-tert-butylphenoxy)-16-[4-[2-[3-[2-[4-[5-(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]-3,5-di(propan-2-yl)phenyl]ethynyl]-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione

zinc 5-(4-tert-butylphenoxy)-16-[4-[2-[3-[2-[4-[5-(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]-3,5-di(propan-2-yl)phenyl]ethynyl]-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (PubChem CID 22835313) has the molecular formula C145H120N6O6Zn and a molecular weight of 2107.98 g/mol. Its IUPAC name is zinc 5-(4-tert-butylphenoxy)-16-[4-[2-[3-[2-[4-[5-(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]-3,5-di(propan-2-yl)phenyl]ethynyl]-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

Molecular Properties

• Compound Name: zinc 5-(4-tert-butylphenoxy)-16-[4-[2-[3-[2-[4-[5-(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]-3,5-di(propan-2-yl)phenyl]ethynyl]-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
• PubChem CID: 22835313
• Molecular Formula: C145H120N6O6Zn
• Molecular Weight: 2107.98 g/mol
• Exact Mass: 2104.86
• IUPAC Name: zinc 5-(4-tert-butylphenoxy)-16-[4-[2-[3-[2-[4-[5-(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]-3,5-di(propan-2-yl)phenyl]ethynyl]-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
• SMILES: Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5cc(C#Cc6cc(C(C)C)c(N7C(=O)c8ccc9c%10cccc%11c(Oc%12ccc(C(C)(C)C)cc%12)ccc(c%12ccc(c8c9%12)C7=O)c%11%10)c(C(C)C)c6)cc(C#Cc6cc(C(C)C)c(N7C(=O)c8ccc9c%10cccc%11c(Oc%12ccc(C(C)(C)C)cc%12)ccc(c%12ccc(c8c9%12)C7=O)c%11%10)c(C(C)C)c6)c5)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2]
• InChI: InChI=1S/C145H120N6O6.Zn/c1-75(2)111-71-90(72-112(76(3)4)138(111)150-140(152)107-46-42-101-97-26-24-28-105-123(156-95-38-34-93(35-39-95)144(18,19)20)60-50-99(129(97)105)103-44-48-109(142(150)154)133(107)131(101)103)32-30-88-68-89(31-33-91-73-113(77(5)6)139(114(74-91)78(7)8)151-141(153)108-47-43-102-98-27-25-29-106-124(157-96-40-36-94(37-41-96)145(21,22)23)61-51-100(130(98)106)104-45-49-110(143(151)155)134(108)132(102)104)70-92(69-88)128-115-52-54-117(146-115)135(125-82(12)62-79(9)63-83(125)13)119-56-58-121(148-119)137(127-86(16)66-81(11)67-87(127)17)122-59-57-120(149-122)136(118-55-53-116(128)147-118)126-84(14)64-80(10)65-85(126)15;/h24-29,34-78H,1-23H3;/q-2;+2/b128-115-,128-116-,135-117+,135-119+,136-118+,136-120+,137-121+,137-122+
• InChIKey: FEONQBSMLPQASO-STRNVSAYSA-N
• XLogP: 36.53
• TPSA: 147.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2107.98
LogP ≤ 5	36.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of zinc 5-(4-tert-butylphenoxy)-16-[4-[2-[3-[2-[4-[5-(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]-3,5-di(propan-2-yl)phenyl]ethynyl]-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The IUPAC name of zinc 5-(4-tert-butylphenoxy)-16-[4-[2-[3-[2-[4-[5-(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]-3,5-di(propan-2-yl)phenyl]ethynyl]-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione (CID 22835313) is zinc 5-(4-tert-butylphenoxy)-16-[4-[2-[3-[2-[4-[5-(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]-3,5-di(propan-2-yl)phenyl]ethynyl]-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione.

What is the SMILES notation for zinc 5-(4-tert-butylphenoxy)-16-[4-[2-[3-[2-[4-[5-(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]-3,5-di(propan-2-yl)phenyl]ethynyl]-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The canonical SMILES for zinc 5-(4-tert-butylphenoxy)-16-[4-[2-[3-[2-[4-[5-(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]-3,5-di(propan-2-yl)phenyl]ethynyl]-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([n-]4)c(-c4c(C)cc(C)cc4C)c4nc(c(-c5cc(C#Cc6cc(C(C)C)c(N7C(=O)c8ccc9c%10cccc%11c(Oc%12ccc(C(C)(C)C)cc%12)ccc(c%12ccc(c8c9%12)C7=O)c%11%10)c(C(C)C)c6)cc(C#Cc6cc(C(C)C)c(N7C(=O)c8ccc9c%10cccc%11c(Oc%12ccc(C(C)(C)C)cc%12)ccc(c%12ccc(c8c9%12)C7=O)c%11%10)c(C(C)C)c6)c5)c5ccc2[n-]5)C=C4)C=C3)c(C)c1.[Zn+2].

What is the InChIKey of zinc 5-(4-tert-butylphenoxy)-16-[4-[2-[3-[2-[4-[5-(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]-3,5-di(propan-2-yl)phenyl]ethynyl]-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

The InChIKey is FEONQBSMLPQASO-STRNVSAYSA-N. The full InChI is InChI=1S/C145H120N6O6.Zn/c1-75(2)111-71-90(72-112(76(3)4)138(111)150-140(152)107-46-42-101-97-26-24-28-105-123(156-95-38-34-93(35-39-95)144(18,19)20)60-50-99(129(97)105)103-44-48-109(142(150)154)133(107)131(101)103)32-30-88-68-89(31-33-91-73-113(77(5)6)139(114(74-91)78(7)8)151-141(153)108-47-43-102-98-27-25-29-106-124(157-96-40-36-94(37-41-96)145(21,22)23)61-51-100(130(98)106)104-45-49-110(143(151)155)134(108)132(102)104)70-92(69-88)128-115-52-54-117(146-115)135(125-82(12)62-79(9)63-83(125)13)119-56-58-121(148-119)137(127-86(16)66-81(11)67-87(127)17)122-59-57-120(149-122)136(118-55-53-116(128)147-118)126-84(14)64-80(10)65-85(126)15;/h24-29,34-78H,1-23H3;/q-2;+2/b128-115-,128-116-,135-117+,135-119+,136-118+,136-120+,137-121+,137-122+;.

What are the key properties of zinc 5-(4-tert-butylphenoxy)-16-[4-[2-[3-[2-[4-[5-(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]-3,5-di(propan-2-yl)phenyl]ethynyl]-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione?

zinc 5-(4-tert-butylphenoxy)-16-[4-[2-[3-[2-[4-[5-(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]-3,5-di(propan-2-yl)phenyl]ethynyl]-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione has a molecular weight of 2107.98 g/mol, XLogP of 36.53, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for zinc 5-(4-tert-butylphenoxy)-16-[4-[2-[3-[2-[4-[5-(4-tert-butylphenoxy)-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-16-yl]-3,5-di(propan-2-yl)phenyl]ethynyl]-5-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione is sourced from PubChem (CID 22835313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).