5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione

C113H105N5O5 — CID 102220344

About 5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione

5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione (PubChem CID 102220344) has the molecular formula C113H105N5O5 and a molecular weight of 1613.11 g/mol. Its IUPAC name is 5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione.

Molecular Properties

• Compound Name: 5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
• PubChem CID: 102220344
• Molecular Formula: C113H105N5O5
• Molecular Weight: 1613.11 g/mol
• Exact Mass: 1611.81
• IUPAC Name: 5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione
• SMILES: Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(C#Cc5cc(C(C)C)c(N6C(=O)c7cc(Oc8ccc(C(C)(C)C)cc8)c8c9cccc%10c(Oc%11ccc(C(C)(C)C)cc%11)ccc(c%11c(Oc%12ccc(C(C)(C)C)cc%12)cc(c7c8%11)C6=O)c%109)c(C(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1
• InChI: InChI=1S/C113H105N5O5/c1-60(2)82-56-71(26-39-78-86-41-43-88(114-86)104(97-65(8)50-62(5)51-66(97)9)90-45-47-92(116-90)106(99-69(12)54-64(7)55-70(99)13)93-48-46-91(117-93)105(89-44-42-87(78)115-89)98-67(10)52-63(6)53-68(98)11)57-83(61(3)4)108(82)118-109(119)84-58-95(122-76-35-29-73(30-36-76)112(17,18)19)102-80-25-23-24-79-94(121-75-33-27-72(28-34-75)111(14,15)16)49-40-81(100(79)80)103-96(59-85(110(118)120)101(84)107(102)103)123-77-37-31-74(32-38-77)113(20,21)22/h23-25,27-38,40-61,114,117H,1-22H3/b86-78-,87-78-,104-88+,104-90+,105-89+,105-91+,106-92+,106-93+
• InChIKey: COTHMJZYNQHUCF-XBGUSYFASA-N
• XLogP: 30.20
• TPSA: 122.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1613.11
LogP ≤ 5	30.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?

The IUPAC name of 5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione (CID 102220344) is 5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione.

What is the SMILES notation for 5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?

The canonical SMILES for 5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione is Cc1cc(C)c(-c2c3nc(c(-c4c(C)cc(C)cc4C)c4ccc([nH]4)c(-c4c(C)cc(C)cc4C)c4nc(c(C#Cc5cc(C(C)C)c(N6C(=O)c7cc(Oc8ccc(C(C)(C)C)cc8)c8c9cccc%10c(Oc%11ccc(C(C)(C)C)cc%11)ccc(c%11c(Oc%12ccc(C(C)(C)C)cc%12)cc(c7c8%11)C6=O)c%109)c(C(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)c(C)c1.

What is the InChIKey of 5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?

The InChIKey is COTHMJZYNQHUCF-XBGUSYFASA-N. The full InChI is InChI=1S/C113H105N5O5/c1-60(2)82-56-71(26-39-78-86-41-43-88(114-86)104(97-65(8)50-62(5)51-66(97)9)90-45-47-92(116-90)106(99-69(12)54-64(7)55-70(99)13)93-48-46-91(117-93)105(89-44-42-87(78)115-89)98-67(10)52-63(6)53-68(98)11)57-83(61(3)4)108(82)118-109(119)84-58-95(122-76-35-29-73(30-36-76)112(17,18)19)102-80-25-23-24-79-94(121-75-33-27-72(28-34-75)111(14,15)16)49-40-81(100(79)80)103-96(59-85(110(118)120)101(84)107(102)103)123-77-37-31-74(32-38-77)113(20,21)22/h23-25,27-38,40-61,114,117H,1-22H3/b86-78-,87-78-,104-88+,104-90+,105-89+,105-91+,106-92+,106-93+.

What are the key properties of 5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione?

5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione has a molecular weight of 1613.11 g/mol, XLogP of 30.20, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5,12,20-tris(4-tert-butylphenoxy)-16-[2,6-di(propan-2-yl)-4-[2-[10,15,20-tris(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11,13,18,21-decaene-15,17-dione is sourced from PubChem (CID 102220344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).