2-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-5-[5-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrole

C126H214N4O6 — CID 101498562

IUPAC2-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-5-[5-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrole
SMILESCCCCCCCCCCCCCCCCOc1cc(/C(=C2\C=CC=N2)c2ccc(-c3ccc(/C(=C4/C=CC=N4)c4cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)[nH]3)[nH]2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C126H214N4O6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-101-131-119-107-111(108-120(132-102-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)125(119)135-105-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)123(115-93-91-99-127-115)117-97-95-113(129-117)114-96-98-118(130-114)124(116-94-92-100-128-116)112-109-121(133-103-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)126(136-106-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)122(110-112)134-104-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h91-100,107-110,129-130H,7-90,101-106H2,1-6H3/b123-115-,124-116-
InChIKeyFBVZXBOROIVLLB-KQJVTGGQSA-N
MW1881.12 g/mol
LogP41.97
Rot. Bonds101

About 2-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-5-[5-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrole

2-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-5-[5-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrole (PubChem CID 101498562) has the molecular formula C126H214N4O6 and a molecular weight of 1881.12 g/mol. Its IUPAC name is 2-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-5-[5-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrole.

Molecular Properties

Compound Name2-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-5-[5-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrole
PubChem CID101498562
Molecular FormulaC126H214N4O6
Molecular Weight1881.12 g/mol
Exact Mass1879.66
IUPAC Name2-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-5-[5-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrole
SMILESCCCCCCCCCCCCCCCCOc1cc(/C(=C2\C=CC=N2)c2ccc(-c3ccc(/C(=C4/C=CC=N4)c4cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)[nH]3)[nH]2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC
InChIInChI=1S/C126H214N4O6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-101-131-119-107-111(108-120(132-102-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)125(119)135-105-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)123(115-93-91-99-127-115)117-97-95-113(129-117)114-96-98-118(130-114)124(116-94-92-100-128-116)112-109-121(133-103-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)126(136-106-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)122(110-112)134-104-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h91-100,107-110,129-130H,7-90,101-106H2,1-6H3/b123-115-,124-116-
InChIKeyFBVZXBOROIVLLB-KQJVTGGQSA-N
XLogP41.97
TPSA111.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds101
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001881.12
LogP ≤ 541.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-5-[5-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrole with MolForge

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Related Compounds

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6,15-bis(3,4,5-tridodecoxyphenyl)-19,20,21,22-tetrazapentacyclo[14.2.1.12,5.17,10.111,14]docosa-1(19),2,4,6,8,10(21),11,13,15,17-decaene
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1,2,3-tridodecoxybenzene
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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-5-[5-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrole?
The IUPAC name of 2-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-5-[5-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrole (CID 101498562) is 2-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-5-[5-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrole.
What is the SMILES notation for 2-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-5-[5-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrole?
The canonical SMILES for 2-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-5-[5-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrole is CCCCCCCCCCCCCCCCOc1cc(/C(=C2\C=CC=N2)c2ccc(-c3ccc(/C(=C4/C=CC=N4)c4cc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c4)[nH]3)[nH]2)cc(OCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCC.
What is the InChIKey of 2-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-5-[5-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrole?
The InChIKey is FBVZXBOROIVLLB-KQJVTGGQSA-N. The full InChI is InChI=1S/C126H214N4O6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-101-131-119-107-111(108-120(132-102-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)125(119)135-105-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)123(115-93-91-99-127-115)117-97-95-113(129-117)114-96-98-118(130-114)124(116-94-92-100-128-116)112-109-121(133-103-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)126(136-106-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)122(110-112)134-104-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4/h91-100,107-110,129-130H,7-90,101-106H2,1-6H3/b123-115-,124-116-.
What are the key properties of 2-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-5-[5-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrole?
2-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-5-[5-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrole has a molecular weight of 1881.12 g/mol, XLogP of 41.97, 101 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-5-[5-[(Z)-pyrrol-2-ylidene-(3,4,5-trihexadecoxyphenyl)methyl]-1H-pyrrol-2-yl]-1H-pyrrole is sourced from PubChem (CID 101498562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).