5,10,15,20-tetrakis[4-(9,9-dihexylfluoren-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin

C144H160N4 — CID 90892029

IUPAC5,10,15,20-tetrakis[4-(9,9-dihexylfluoren-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc(C4=c5ccc([nH]5)=C(c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc5)c5ccc([nH]5)C(c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc5)=c5ccc([nH]5)=C(c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc5)c5ccc4[nH]5)cc3)cc21
InChIInChI=1S/C144H160N4/c1-9-17-25-41-89-141(90-42-26-18-10-2)121-53-37-33-49-113(121)117-77-73-109(97-125(117)141)101-57-65-105(66-58-101)137-129-81-83-131(145-129)138(106-67-59-102(60-68-106)110-74-78-118-114-50-34-38-54-122(114)142(126(118)98-110,91-43-27-19-11-3)92-44-28-20-12-4)133-85-87-135(147-133)140(108-71-63-104(64-72-108)112-76-80-120-116-52-36-40-56-124(116)144(128(120)100-112,95-47-31-23-15-7)96-48-32-24-16-8)136-88-86-134(148-136)139(132-84-82-130(137)146-132)107-69-61-103(62-70-107)111-75-79-119-115-51-35-39-55-123(115)143(127(119)99-111,93-45-29-21-13-5)94-46-30-22-14-6/h33-40,49-88,97-100,145-148H,9-32,41-48,89-96H2,1-8H3
InChIKeyBASVYGWGKWDIEN-UHFFFAOYSA-N
MW1946.89 g/mol
LogP37.80
Rot. Bonds48

About 5,10,15,20-tetrakis[4-(9,9-dihexylfluoren-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin

5,10,15,20-tetrakis[4-(9,9-dihexylfluoren-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin (PubChem CID 90892029) has the molecular formula C144H160N4 and a molecular weight of 1946.89 g/mol. Its IUPAC name is 5,10,15,20-tetrakis[4-(9,9-dihexylfluoren-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis[4-(9,9-dihexylfluoren-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin
PubChem CID90892029
Molecular FormulaC144H160N4
Molecular Weight1946.89 g/mol
Exact Mass1945.26
IUPAC Name5,10,15,20-tetrakis[4-(9,9-dihexylfluoren-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin
SMILESCCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc(C4=c5ccc([nH]5)=C(c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc5)c5ccc([nH]5)C(c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc5)=c5ccc([nH]5)=C(c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc5)c5ccc4[nH]5)cc3)cc21
InChIInChI=1S/C144H160N4/c1-9-17-25-41-89-141(90-42-26-18-10-2)121-53-37-33-49-113(121)117-77-73-109(97-125(117)141)101-57-65-105(66-58-101)137-129-81-83-131(145-129)138(106-67-59-102(60-68-106)110-74-78-118-114-50-34-38-54-122(114)142(126(118)98-110,91-43-27-19-11-3)92-44-28-20-12-4)133-85-87-135(147-133)140(108-71-63-104(64-72-108)112-76-80-120-116-52-36-40-56-124(116)144(128(120)100-112,95-47-31-23-15-7)96-48-32-24-16-8)136-88-86-134(148-136)139(132-84-82-130(137)146-132)107-69-61-103(62-70-107)111-75-79-119-115-51-35-39-55-123(115)143(127(119)99-111,93-45-29-21-13-5)94-46-30-22-14-6/h33-40,49-88,97-100,145-148H,9-32,41-48,89-96H2,1-8H3
InChIKeyBASVYGWGKWDIEN-UHFFFAOYSA-N
XLogP37.80
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds48
Heavy Atoms148
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001946.89
LogP ≤ 537.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis[4-(9,9-dihexylfluoren-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis[4-(9,9-dihexylfluoren-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin (CID 90892029) is 5,10,15,20-tetrakis[4-(9,9-dihexylfluoren-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis[4-(9,9-dihexylfluoren-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis[4-(9,9-dihexylfluoren-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin is CCCCCCC1(CCCCCC)c2ccccc2-c2ccc(-c3ccc(C4=c5ccc([nH]5)=C(c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc5)c5ccc([nH]5)C(c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc5)=c5ccc([nH]5)=C(c5ccc(-c6ccc7c(c6)C(CCCCCC)(CCCCCC)c6ccccc6-7)cc5)c5ccc4[nH]5)cc3)cc21.
What is the InChIKey of 5,10,15,20-tetrakis[4-(9,9-dihexylfluoren-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin?
The InChIKey is BASVYGWGKWDIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C144H160N4/c1-9-17-25-41-89-141(90-42-26-18-10-2)121-53-37-33-49-113(121)117-77-73-109(97-125(117)141)101-57-65-105(66-58-101)137-129-81-83-131(145-129)138(106-67-59-102(60-68-106)110-74-78-118-114-50-34-38-54-122(114)142(126(118)98-110,91-43-27-19-11-3)92-44-28-20-12-4)133-85-87-135(147-133)140(108-71-63-104(64-72-108)112-76-80-120-116-52-36-40-56-124(116)144(128(120)100-112,95-47-31-23-15-7)96-48-32-24-16-8)136-88-86-134(148-136)139(132-84-82-130(137)146-132)107-69-61-103(62-70-107)111-75-79-119-115-51-35-39-55-123(115)143(127(119)99-111,93-45-29-21-13-5)94-46-30-22-14-6/h33-40,49-88,97-100,145-148H,9-32,41-48,89-96H2,1-8H3.
What are the key properties of 5,10,15,20-tetrakis[4-(9,9-dihexylfluoren-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin?
5,10,15,20-tetrakis[4-(9,9-dihexylfluoren-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1946.89 g/mol, XLogP of 37.80, 48 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis[4-(9,9-dihexylfluoren-2-yl)phenyl]-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 90892029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).