1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene

C164H92 — CID 162207927

IUPAC1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
SMILESc1cc2ccc3ccc(-c4cc(-c5ccc6ccc7cccc8ccc5c6c78)c(-c5ccc6ccc7cccc8ccc5c6c78)cc4-c4ccc5ccc6cccc7ccc4c5c67)c4ccc(c1)c2c34.c1cc2ccc3ccc(-c4ccc(-c5cc(-c6ccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)cc6)c(-c6ccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)cc6)cc5-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C94H54.C70H38/c1-5-63-29-33-71-37-45-75(79-49-41-67(9-1)87(63)91(71)79)55-13-21-59(22-14-55)83-53-85(61-25-17-57(18-26-61)77-47-39-73-35-31-65-7-3-11-69-43-51-81(77)93(73)89(65)69)86(62-27-19-58(20-28-62)78-48-40-74-36-32-66-8-4-12-70-44-52-82(78)94(74)90(66)70)54-84(83)60-23-15-56(16-24-60)76-46-38-72-34-30-64-6-2-10-68-42-50-80(76)92(72)88(64)68;1-5-39-13-17-47-21-29-51(55-33-25-43(9-1)63(39)67(47)55)59-37-61(53-31-23-49-19-15-41-7-3-11-45-27-35-57(53)69(49)65(41)45)62(54-32-24-50-20-16-42-8-4-12-46-28-36-58(54)70(50)66(42)46)38-60(59)52-30-22-48-18-14-40-6-2-10-44-26-34-56(52)68(48)64(40)44/h1-54H;1-38H
InChIKeyZSLKZIAILLZUSJ-UHFFFAOYSA-N
MW2062.54 g/mol
LogP46.56
Rot. Bonds12

About 1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene

1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene (PubChem CID 162207927) has the molecular formula C164H92 and a molecular weight of 2062.54 g/mol. Its IUPAC name is 1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene.

Molecular Properties

Compound Name1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
PubChem CID162207927
Molecular FormulaC164H92
Molecular Weight2062.54 g/mol
Exact Mass2060.72
IUPAC Name1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
SMILESc1cc2ccc3ccc(-c4cc(-c5ccc6ccc7cccc8ccc5c6c78)c(-c5ccc6ccc7cccc8ccc5c6c78)cc4-c4ccc5ccc6cccc7ccc4c5c67)c4ccc(c1)c2c34.c1cc2ccc3ccc(-c4ccc(-c5cc(-c6ccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)cc6)c(-c6ccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)cc6)cc5-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C94H54.C70H38/c1-5-63-29-33-71-37-45-75(79-49-41-67(9-1)87(63)91(71)79)55-13-21-59(22-14-55)83-53-85(61-25-17-57(18-26-61)77-47-39-73-35-31-65-7-3-11-69-43-51-81(77)93(73)89(65)69)86(62-27-19-58(20-28-62)78-48-40-74-36-32-66-8-4-12-70-44-52-82(78)94(74)90(66)70)54-84(83)60-23-15-56(16-24-60)76-46-38-72-34-30-64-6-2-10-68-42-50-80(76)92(72)88(64)68;1-5-39-13-17-47-21-29-51(55-33-25-43(9-1)63(39)67(47)55)59-37-61(53-31-23-49-19-15-41-7-3-11-45-27-35-57(53)69(49)65(41)45)62(54-32-24-50-20-16-42-8-4-12-46-28-36-58(54)70(50)66(42)46)38-60(59)52-30-22-48-18-14-40-6-2-10-44-26-34-56(52)68(48)64(40)44/h1-54H;1-38H
InChIKeyZSLKZIAILLZUSJ-UHFFFAOYSA-N
XLogP46.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms164
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002062.54
LogP ≤ 546.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-phenyl-5-pyren-1-ylphenyl)pyrene
CID 156656853
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
1-[2-phenyl-4-(3-pyren-1-ylnaphthalen-2-yl)phenyl]pyrene
CID 169303240
1,8-di(pyren-1-yl)pyrene
CID 58915622
1-[4-(4-phenylphenyl)naphthalen-1-yl]pyrene
CID 156656874
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
19-(4-pyren-1-ylphenyl)heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaene
CID 167412019
1-[2-(4-phenyl-3-pyren-1-ylphenyl)phenyl]pyrene
CID 169303152
1-[2-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene
CID 169303134
1-[4-naphthalen-1-yl-3-(3-phenyl-4-pyren-1-ylphenyl)phenyl]pyrene
CID 169303234
1-[2-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-(3-pyren-1-ylphenyl)phenyl]pyrene;1-[3-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 161348592
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604

Frequently Asked Questions

What is the IUPAC name of 1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene?
The IUPAC name of 1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene (CID 162207927) is 1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene.
What is the SMILES notation for 1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene?
The canonical SMILES for 1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene is c1cc2ccc3ccc(-c4cc(-c5ccc6ccc7cccc8ccc5c6c78)c(-c5ccc6ccc7cccc8ccc5c6c78)cc4-c4ccc5ccc6cccc7ccc4c5c67)c4ccc(c1)c2c34.c1cc2ccc3ccc(-c4ccc(-c5cc(-c6ccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)cc6)c(-c6ccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)cc6)cc5-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)cc4)c4ccc(c1)c2c34.
What is the InChIKey of 1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene?
The InChIKey is ZSLKZIAILLZUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H54.C70H38/c1-5-63-29-33-71-37-45-75(79-49-41-67(9-1)87(63)91(71)79)55-13-21-59(22-14-55)83-53-85(61-25-17-57(18-26-61)77-47-39-73-35-31-65-7-3-11-69-43-51-81(77)93(73)89(65)69)86(62-27-19-58(20-28-62)78-48-40-74-36-32-66-8-4-12-70-44-52-82(78)94(74)90(66)70)54-84(83)60-23-15-56(16-24-60)76-46-38-72-34-30-64-6-2-10-68-42-50-80(76)92(72)88(64)68;1-5-39-13-17-47-21-29-51(55-33-25-43(9-1)63(39)67(47)55)59-37-61(53-31-23-49-19-15-41-7-3-11-45-27-35-57(53)69(49)65(41)45)62(54-32-24-50-20-16-42-8-4-12-46-28-36-58(54)70(50)66(42)46)38-60(59)52-30-22-48-18-14-40-6-2-10-44-26-34-56(52)68(48)64(40)44/h1-54H;1-38H.
What are the key properties of 1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene?
1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene has a molecular weight of 2062.54 g/mol, XLogP of 46.56, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene is sourced from PubChem (CID 162207927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).