2,6-ditert-butyl-4-[(5Z)-5-[(15E)-15-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-ylidene]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one

C68H54F10N4O2S2 — CID 177447332

About 2,6-ditert-butyl-4-[(5Z)-5-[(15E)-15-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-ylidene]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one

2,6-ditert-butyl-4-[(5Z)-5-[(15E)-15-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-ylidene]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one (PubChem CID 177447332) has the molecular formula C68H54F10N4O2S2 and a molecular weight of 1213.32 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(5Z)-5-[(15E)-15-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-ylidene]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[(5Z)-5-[(15E)-15-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-ylidene]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one
• PubChem CID: 177447332
• Molecular Formula: C68H54F10N4O2S2
• Molecular Weight: 1213.32 g/mol
• Exact Mass: 1212.35
• IUPAC Name: 2,6-ditert-butyl-4-[(5Z)-5-[(15E)-15-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-ylidene]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one
• SMILES: CC(C)(C)C1=CC(=c2cc/c(=c3\c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)/c(=c5\ccc(=C6C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C6)s5)c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)s2)C=C(C(C)(C)C)C1=O
• InChI: InChI=1S/C68H54F10N4O2S2/c1-65(2,3)31-25-29(26-32(63(31)83)66(4,5)6)43-21-23-45(85-43)47-35-13-17-39(79-35)49(51-53(69)57(73)61(77)58(74)54(51)70)41-19-15-37(81-41)48(46-24-22-44(86-46)30-27-33(67(7,8)9)64(84)34(28-30)68(10,11)12)38-16-20-42(82-38)50(40-18-14-36(47)80-40)52-55(71)59(75)62(78)60(76)56(52)72/h13-28,79,82H,1-12H3/b47-45-,48-46-,49-41+,50-40+
• InChIKey: GLEGSQIITJFKLW-XSHDMHBWSA-N
• XLogP: 17.43
• TPSA: 91.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1213.32
LogP ≤ 5	17.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(5Z)-5-[(15E)-15-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-ylidene]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one?

The IUPAC name of 2,6-ditert-butyl-4-[(5Z)-5-[(15E)-15-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-ylidene]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one (CID 177447332) is 2,6-ditert-butyl-4-[(5Z)-5-[(15E)-15-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-ylidene]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one.

What is the SMILES notation for 2,6-ditert-butyl-4-[(5Z)-5-[(15E)-15-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-ylidene]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one?

The canonical SMILES for 2,6-ditert-butyl-4-[(5Z)-5-[(15E)-15-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-ylidene]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(=c2cc/c(=c3\c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc([nH]5)/c(=c5\ccc(=C6C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C6)s5)c5nc(c(-c6c(F)c(F)c(F)c(F)c6F)c6ccc3[nH]6)C=C5)C=C4)s2)C=C(C(C)(C)C)C1=O.

What is the InChIKey of 2,6-ditert-butyl-4-[(5Z)-5-[(15E)-15-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-ylidene]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one?

The InChIKey is GLEGSQIITJFKLW-XSHDMHBWSA-N. The full InChI is InChI=1S/C68H54F10N4O2S2/c1-65(2,3)31-25-29(26-32(63(31)83)66(4,5)6)43-21-23-45(85-43)47-35-13-17-39(79-35)49(51-53(69)57(73)61(77)58(74)54(51)70)41-19-15-37(81-41)48(46-24-22-44(86-46)30-27-33(67(7,8)9)64(84)34(28-30)68(10,11)12)38-16-20-42(82-38)50(40-18-14-36(47)80-40)52-55(71)59(75)62(78)60(76)56(52)72/h13-28,79,82H,1-12H3/b47-45-,48-46-,49-41+,50-40+.

What are the key properties of 2,6-ditert-butyl-4-[(5Z)-5-[(15E)-15-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-ylidene]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one?

2,6-ditert-butyl-4-[(5Z)-5-[(15E)-15-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-ylidene]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 1213.32 g/mol, XLogP of 17.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[(5Z)-5-[(15E)-15-[5-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)thiophen-2-ylidene]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-ylidene]thiophen-2-ylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 177447332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).