2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C136H168N10O4 — CID 101172911

About 2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 101172911) has the molecular formula C136H168N10O4 and a molecular weight of 2006.91 g/mol. Its IUPAC name is 2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

• Compound Name: 2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• PubChem CID: 101172911
• Molecular Formula: C136H168N10O4
• Molecular Weight: 2006.91 g/mol
• Exact Mass: 2005.33
• IUPAC Name: 2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
• SMILES: CCCCCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CCCCCC)c(-c1ccc(C(C)C)cc1)c1nc(cc3[nH]c(c(C)c3CCCCCC)c2-c2ccc(-n3c(=O)c4cc5c(=O)n(-c6ccc(-c7c8nc(cc9[nH]c(c(C)c9CCCCCC)c(-c9ccc(C(C)C)cc9)c9nc(cc%10[nH]c7c(C)c%10CCCCCC)C(CCCCCC)=C9C)C(CCCCCC)=C8C)cc6)c(=O)c5cc4c3=O)cc2)C(CCCCCC)=C1C
• InChI: InChI=1S/C136H168N10O4/c1-21-29-37-45-53-101-85(13)125-121(95-65-61-93(62-66-95)83(9)10)126-86(14)102(54-46-38-30-22-2)114(138-126)80-118-106(58-50-42-34-26-6)90(18)130(142-118)123(129-89(17)105(57-49-41-33-25-5)117(141-129)79-113(101)137-125)97-69-73-99(74-70-97)145-133(147)109-77-111-112(78-110(109)134(145)148)136(150)146(135(111)149)100-75-71-98(72-76-100)124-131-91(19)107(59-51-43-35-27-7)119(143-131)81-115-103(55-47-39-31-23-3)87(15)127(139-115)122(96-67-63-94(64-68-96)84(11)12)128-88(16)104(56-48-40-32-24-4)116(140-128)82-120-108(60-52-44-36-28-8)92(20)132(124)144-120/h61-84,137,139,142,144H,21-60H2,1-20H3/b113-79-,114-80-,115-81-,116-82-,117-79-,118-80-,119-81-,120-82-,125-121-,126-121-,127-122-,128-122-,129-123-,130-123-,131-124-,132-124-
• InChIKey: AXGQFDFIHWBZMU-BNXPGRTESA-N
• XLogP: 37.39
• TPSA: 192.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 48
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2006.91
LogP ≤ 5	37.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The IUPAC name of 2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 101172911) is 2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

What is the SMILES notation for 2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The canonical SMILES for 2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CCCCCCC1=C(C)c2nc1cc1[nH]c(c(C)c1CCCCCC)c(-c1ccc(C(C)C)cc1)c1nc(cc3[nH]c(c(C)c3CCCCCC)c2-c2ccc(-n3c(=O)c4cc5c(=O)n(-c6ccc(-c7c8nc(cc9[nH]c(c(C)c9CCCCCC)c(-c9ccc(C(C)C)cc9)c9nc(cc%10[nH]c7c(C)c%10CCCCCC)C(CCCCCC)=C9C)C(CCCCCC)=C8C)cc6)c(=O)c5cc4c3=O)cc2)C(CCCCCC)=C1C.

What is the InChIKey of 2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

The InChIKey is AXGQFDFIHWBZMU-BNXPGRTESA-N. The full InChI is InChI=1S/C136H168N10O4/c1-21-29-37-45-53-101-85(13)125-121(95-65-61-93(62-66-95)83(9)10)126-86(14)102(54-46-38-30-22-2)114(138-126)80-118-106(58-50-42-34-26-6)90(18)130(142-118)123(129-89(17)105(57-49-41-33-25-5)117(141-129)79-113(101)137-125)97-69-73-99(74-70-97)145-133(147)109-77-111-112(78-110(109)134(145)148)136(150)146(135(111)149)100-75-71-98(72-76-100)124-131-91(19)107(59-51-43-35-27-7)119(143-131)81-115-103(55-47-39-31-23-3)87(15)127(139-115)122(96-67-63-94(64-68-96)84(11)12)128-88(16)104(56-48-40-32-24-4)116(140-128)82-120-108(60-52-44-36-28-8)92(20)132(124)144-120/h61-84,137,139,142,144H,21-60H2,1-20H3/b113-79-,114-80-,115-81-,116-82-,117-79-,118-80-,119-81-,120-82-,125-121-,126-121-,127-122-,128-122-,129-123-,130-123-,131-124-,132-124-.

What are the key properties of 2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?

2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 2006.91 g/mol, XLogP of 37.39, 48 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[4-[2,8,12,18-tetrahexyl-3,7,13,17-tetramethyl-15-(4-propan-2-ylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 101172911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).