12,20-bis(4-tert-butylphenoxy)-5-[2-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-21,23-dihydro-18H-porphyrin-2-yl]ethynyl]-16-[2,6-di(propan-2-yl)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

C87H79N5O4 — CID 132521761

About 12,20-bis(4-tert-butylphenoxy)-5-[2-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-21,23-dihydro-18H-porphyrin-2-yl]ethynyl]-16-[2,6-di(propan-2-yl)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

12,20-bis(4-tert-butylphenoxy)-5-[2-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-21,23-dihydro-18H-porphyrin-2-yl]ethynyl]-16-[2,6-di(propan-2-yl)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 132521761) has the molecular formula C87H79N5O4 and a molecular weight of 1258.62 g/mol. Its IUPAC name is 12,20-bis(4-tert-butylphenoxy)-5-[2-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-21,23-dihydro-18H-porphyrin-2-yl]ethynyl]-16-[2,6-di(propan-2-yl)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: 12,20-bis(4-tert-butylphenoxy)-5-[2-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-21,23-dihydro-18H-porphyrin-2-yl]ethynyl]-16-[2,6-di(propan-2-yl)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: 132521761
• Molecular Formula: C87H79N5O4
• Molecular Weight: 1258.62 g/mol
• Exact Mass: 1257.61
• IUPAC Name: 12,20-bis(4-tert-butylphenoxy)-5-[2-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-21,23-dihydro-18H-porphyrin-2-yl]ethynyl]-16-[2,6-di(propan-2-yl)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(cc4ccc(cc5nc(cc6[nH]c2cc6C#Cc2ccc6c7c(Oc8ccc(C(C)(C)C)cc8)cc8c9c(cc(Oc%10ccc(C(C)(C)C)cc%10)c(c%10cccc2c%106)c97)C(=O)N(c2c(C(C)C)cccc2C(C)C)C8=O)CC5(C)C)[nH]4)C=C3)c(C)c1
• InChI: InChI=1S/C87H79N5O4/c1-47(2)62-18-16-19-63(48(3)4)82(62)92-83(93)67-44-72(95-60-32-25-54(26-33-60)85(8,9)10)78-65-21-17-20-64-52(24-36-66(76(64)65)79-73(45-68(84(92)94)77(67)81(78)79)96-61-34-27-55(28-35-61)86(11,12)13)22-23-53-40-71-80(75-50(6)38-49(5)39-51(75)7)69-37-31-57(89-69)41-56-29-30-58(88-56)43-74-87(14,15)46-59(90-74)42-70(53)91-71/h16-21,24-45,47-48,88,91H,46H2,1-15H3/b56-41-,57-41-,58-43-,59-42-,70-42-,74-43-,80-69+,80-71+
• InChIKey: HVJKIPKLFWCYCI-OBOAWITFSA-N
• XLogP: 22.28
• TPSA: 113.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.62
LogP ≤ 5	22.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 12,20-bis(4-tert-butylphenoxy)-5-[2-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-21,23-dihydro-18H-porphyrin-2-yl]ethynyl]-16-[2,6-di(propan-2-yl)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 12,20-bis(4-tert-butylphenoxy)-5-[2-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-21,23-dihydro-18H-porphyrin-2-yl]ethynyl]-16-[2,6-di(propan-2-yl)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 132521761) is 12,20-bis(4-tert-butylphenoxy)-5-[2-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-21,23-dihydro-18H-porphyrin-2-yl]ethynyl]-16-[2,6-di(propan-2-yl)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 12,20-bis(4-tert-butylphenoxy)-5-[2-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-21,23-dihydro-18H-porphyrin-2-yl]ethynyl]-16-[2,6-di(propan-2-yl)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 12,20-bis(4-tert-butylphenoxy)-5-[2-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-21,23-dihydro-18H-porphyrin-2-yl]ethynyl]-16-[2,6-di(propan-2-yl)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(cc4ccc(cc5nc(cc6[nH]c2cc6C#Cc2ccc6c7c(Oc8ccc(C(C)(C)C)cc8)cc8c9c(cc(Oc%10ccc(C(C)(C)C)cc%10)c(c%10cccc2c%106)c97)C(=O)N(c2c(C(C)C)cccc2C(C)C)C8=O)CC5(C)C)[nH]4)C=C3)c(C)c1.

What is the InChIKey of 12,20-bis(4-tert-butylphenoxy)-5-[2-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-21,23-dihydro-18H-porphyrin-2-yl]ethynyl]-16-[2,6-di(propan-2-yl)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 HVJKIPKLFWCYCI-OBOAWITFSA-N. The full InChI is InChI=1S/C87H79N5O4/c1-47(2)62-18-16-19-63(48(3)4)82(62)92-83(93)67-44-72(95-60-32-25-54(26-33-60)85(8,9)10)78-65-21-17-20-64-52(24-36-66(76(64)65)79-73(45-68(84(92)94)77(67)81(78)79)96-61-34-27-55(28-35-61)86(11,12)13)22-23-53-40-71-80(75-50(6)38-49(5)39-51(75)7)69-37-31-57(89-69)41-56-29-30-58(88-56)43-74-87(14,15)46-59(90-74)42-70(53)91-71/h16-21,24-45,47-48,88,91H,46H2,1-15H3/b56-41-,57-41-,58-43-,59-42-,70-42-,74-43-,80-69+,80-71+.

What are the key properties of 12,20-bis(4-tert-butylphenoxy)-5-[2-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-21,23-dihydro-18H-porphyrin-2-yl]ethynyl]-16-[2,6-di(propan-2-yl)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?

12,20-bis(4-tert-butylphenoxy)-5-[2-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-21,23-dihydro-18H-porphyrin-2-yl]ethynyl]-16-[2,6-di(propan-2-yl)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 1258.62 g/mol, XLogP of 22.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12,20-bis(4-tert-butylphenoxy)-5-[2-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-21,23-dihydro-18H-porphyrin-2-yl]ethynyl]-16-[2,6-di(propan-2-yl)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 132521761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).