1-anthracen-1-yl-4-(furan-2-yl)-4-naphthalen-1-yl-5-naphthalen-2-yl-2-phenanthren-1-yl-5-(3-phenyl-1H-pyrrol-2-yl)-3-thiophen-2-yltriazolidine

C68H46N4OS — CID 140985956

IUPAC1-anthracen-1-yl-4-(furan-2-yl)-4-naphthalen-1-yl-5-naphthalen-2-yl-2-phenanthren-1-yl-5-(3-phenyl-1H-pyrrol-2-yl)-3-thiophen-2-yltriazolidine
SMILESc1ccc(-c2cc[nH]c2C2(c3ccc4ccccc4c3)N(c3cccc4cc5ccccc5cc34)N(c3cccc4c3ccc3ccccc34)N(c3cccs3)C2(c2ccco2)c2cccc3ccccc23)cc1
InChIInChI=1S/C68H46N4OS/c1-2-18-48(19-3-1)57-39-40-69-66(57)67(54-37-35-46-17-4-5-23-51(46)44-54)68(64-33-15-41-73-64,61-30-12-25-47-20-9-11-28-56(47)61)71(65-34-16-42-74-65)72(63-32-14-29-58-55-27-10-8-21-49(55)36-38-59(58)63)70(67)62-31-13-26-53-43-50-22-6-7-24-52(50)45-60(53)62/h1-45,69H
InChIKeyKWZWPERQPOBTFY-UHFFFAOYSA-N
MW967.21 g/mol
LogP17.81
Rot. Bonds8

About 1-anthracen-1-yl-4-(furan-2-yl)-4-naphthalen-1-yl-5-naphthalen-2-yl-2-phenanthren-1-yl-5-(3-phenyl-1H-pyrrol-2-yl)-3-thiophen-2-yltriazolidine

1-anthracen-1-yl-4-(furan-2-yl)-4-naphthalen-1-yl-5-naphthalen-2-yl-2-phenanthren-1-yl-5-(3-phenyl-1H-pyrrol-2-yl)-3-thiophen-2-yltriazolidine (PubChem CID 140985956) has the molecular formula C68H46N4OS and a molecular weight of 967.21 g/mol. Its IUPAC name is 1-anthracen-1-yl-4-(furan-2-yl)-4-naphthalen-1-yl-5-naphthalen-2-yl-2-phenanthren-1-yl-5-(3-phenyl-1H-pyrrol-2-yl)-3-thiophen-2-yltriazolidine.

Molecular Properties

Compound Name1-anthracen-1-yl-4-(furan-2-yl)-4-naphthalen-1-yl-5-naphthalen-2-yl-2-phenanthren-1-yl-5-(3-phenyl-1H-pyrrol-2-yl)-3-thiophen-2-yltriazolidine
PubChem CID140985956
Molecular FormulaC68H46N4OS
Molecular Weight967.21 g/mol
Exact Mass966.34
IUPAC Name1-anthracen-1-yl-4-(furan-2-yl)-4-naphthalen-1-yl-5-naphthalen-2-yl-2-phenanthren-1-yl-5-(3-phenyl-1H-pyrrol-2-yl)-3-thiophen-2-yltriazolidine
SMILESc1ccc(-c2cc[nH]c2C2(c3ccc4ccccc4c3)N(c3cccc4cc5ccccc5cc34)N(c3cccc4c3ccc3ccccc34)N(c3cccs3)C2(c2ccco2)c2cccc3ccccc23)cc1
InChIInChI=1S/C68H46N4OS/c1-2-18-48(19-3-1)57-39-40-69-66(57)67(54-37-35-46-17-4-5-23-51(46)44-54)68(64-33-15-41-73-64,61-30-12-25-47-20-9-11-28-56(47)61)71(65-34-16-42-74-65)72(63-32-14-29-58-55-27-10-8-21-49(55)36-38-59(58)63)70(67)62-31-13-26-53-43-50-22-6-7-24-52(50)45-60(53)62/h1-45,69H
InChIKeyKWZWPERQPOBTFY-UHFFFAOYSA-N
XLogP17.81
TPSA38.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.21
LogP ≤ 517.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-(furan-2-yl)-2-(1H-pyrrol-2-yl)-4-thiophen-2-ylphenyl]-1H-indole
CID 90755845
7-(1-benzofuran-2-yl)-6-(1-benzothiophen-2-yl)-1-(1H-indol-2-yl)-2H-isoindole
CID 90928440
2-[[2-[2-[2-[2-[3-(furan-2-yl)-5-naphthalen-1-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylphenyl]-3-pyridinyl]-1H-indol-3-yl]-1-benzofuran-3-yl]phenyl]sulfanyl-phenylmethyl]-3-isoquinolin-1-ylquinoline
CID 123289308
4-[5-[5-[(1-adamantylamino)methyl]-2-pyridinyl]furan-3-yl]-N-[(6-thiophen-3-yl-3-pyridinyl)methyl]adamantan-1-amine
CID 134232448
1-[6-(furan-2-yl)-4-(1H-indol-2-yl)-2-pyrazin-2-yl-5-thiophen-2-yl-3-pyridinyl]-2H-isoindole
CID 140970254
4-[3-(1-adamantyl)-3-(furan-2-yl)-2-pyridin-2-yl-4-(1H-pyrrol-2-yl)-2-thiophen-2-ylpiperidin-1-yl]morpholine
CID 140983712
1-[4-(2-benzofuran-1-yl)-5-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-3-(1H-pyrazol-3-yl)phenyl]-2H-isoindole
CID 141019378
5-(furan-2-yl)-2-pyridin-2-yl-3-(1H-pyrrol-2-yl)-4-thiophen-2-yl-1H-indole
CID 141048940
4-(furan-2-yl)-2-pyridin-2-yl-5-(1H-pyrrol-2-yl)-3-thiophen-2-yl-1H-indole
CID 141055418
3-[5-(2-benzofuran-1-yl)-2-(1-benzothiophen-2-yl)-6-(furan-2-yl)-3-(1H-indol-2-yl)-4-(2H-isoindol-1-yl)phenyl]-1,2-thiazole
CID 141347789
benzylbenzene;4-(furan-2-yl)pyridine;1-naphthalen-1-ylnaphthalene;phenoxybenzene;2-phenylethynylbenzene;2-phenylfuran;2-phenyl-1H-pyrrole;2-phenylthiophene;stilbene
CID 158007994
benzylbenzene;1,1'-biphenyl;1,4-diphenylbenzene;1-naphthalen-1-ylnaphthalene;2-phenylethynylbenzene;2-phenylfuran;1-phenylnaphthalene;2-phenylpyridine;2-phenyl-1H-pyrrole;2-phenylthiophene;stilbene
CID 158396263

Frequently Asked Questions

What is the IUPAC name of 1-anthracen-1-yl-4-(furan-2-yl)-4-naphthalen-1-yl-5-naphthalen-2-yl-2-phenanthren-1-yl-5-(3-phenyl-1H-pyrrol-2-yl)-3-thiophen-2-yltriazolidine?
The IUPAC name of 1-anthracen-1-yl-4-(furan-2-yl)-4-naphthalen-1-yl-5-naphthalen-2-yl-2-phenanthren-1-yl-5-(3-phenyl-1H-pyrrol-2-yl)-3-thiophen-2-yltriazolidine (CID 140985956) is 1-anthracen-1-yl-4-(furan-2-yl)-4-naphthalen-1-yl-5-naphthalen-2-yl-2-phenanthren-1-yl-5-(3-phenyl-1H-pyrrol-2-yl)-3-thiophen-2-yltriazolidine.
What is the SMILES notation for 1-anthracen-1-yl-4-(furan-2-yl)-4-naphthalen-1-yl-5-naphthalen-2-yl-2-phenanthren-1-yl-5-(3-phenyl-1H-pyrrol-2-yl)-3-thiophen-2-yltriazolidine?
The canonical SMILES for 1-anthracen-1-yl-4-(furan-2-yl)-4-naphthalen-1-yl-5-naphthalen-2-yl-2-phenanthren-1-yl-5-(3-phenyl-1H-pyrrol-2-yl)-3-thiophen-2-yltriazolidine is c1ccc(-c2cc[nH]c2C2(c3ccc4ccccc4c3)N(c3cccc4cc5ccccc5cc34)N(c3cccc4c3ccc3ccccc34)N(c3cccs3)C2(c2ccco2)c2cccc3ccccc23)cc1.
What is the InChIKey of 1-anthracen-1-yl-4-(furan-2-yl)-4-naphthalen-1-yl-5-naphthalen-2-yl-2-phenanthren-1-yl-5-(3-phenyl-1H-pyrrol-2-yl)-3-thiophen-2-yltriazolidine?
The InChIKey is KWZWPERQPOBTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N4OS/c1-2-18-48(19-3-1)57-39-40-69-66(57)67(54-37-35-46-17-4-5-23-51(46)44-54)68(64-33-15-41-73-64,61-30-12-25-47-20-9-11-28-56(47)61)71(65-34-16-42-74-65)72(63-32-14-29-58-55-27-10-8-21-49(55)36-38-59(58)63)70(67)62-31-13-26-53-43-50-22-6-7-24-52(50)45-60(53)62/h1-45,69H.
What are the key properties of 1-anthracen-1-yl-4-(furan-2-yl)-4-naphthalen-1-yl-5-naphthalen-2-yl-2-phenanthren-1-yl-5-(3-phenyl-1H-pyrrol-2-yl)-3-thiophen-2-yltriazolidine?
1-anthracen-1-yl-4-(furan-2-yl)-4-naphthalen-1-yl-5-naphthalen-2-yl-2-phenanthren-1-yl-5-(3-phenyl-1H-pyrrol-2-yl)-3-thiophen-2-yltriazolidine has a molecular weight of 967.21 g/mol, XLogP of 17.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-1-yl-4-(furan-2-yl)-4-naphthalen-1-yl-5-naphthalen-2-yl-2-phenanthren-1-yl-5-(3-phenyl-1H-pyrrol-2-yl)-3-thiophen-2-yltriazolidine is sourced from PubChem (CID 140985956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).