1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene

C202H132 — CID 160998212

IUPAC1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
SMILESCC(C)(C)c1cc2ccc3ccc(-c4cc(-c5ccc6ccc7cc(C(C)(C)C)cc8ccc5c6c78)cc(-c5ccc6ccc7cc(C(C)(C)C)cc8ccc5c6c78)c4)c4ccc(c1)c2c34.c1cc2ccc3ccc(-c4cc(-c5ccc6ccc7cccc8ccc5c6c78)cc(-c5ccc6ccc7cccc8ccc5c6c78)c4)c4ccc(c1)c2c34.c1cc2ccc3ccc(-c4ccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)cc4)c4ccc(c1)c2c34.c1cc2ccc3ccc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C66H54.C54H30.C44H26.C38H22/c1-64(2,3)49-31-40-13-10-37-16-22-52(55-25-19-43(34-49)58(40)61(37)55)46-28-47(53-23-17-38-11-14-41-32-50(65(4,5)6)35-44-20-26-56(53)62(38)59(41)44)30-48(29-46)54-24-18-39-12-15-42-33-51(66(7,8)9)36-45-21-27-57(54)63(39)60(42)45;1-4-31-10-13-37-16-22-43(46-25-19-34(7-1)49(31)52(37)46)40-28-41(44-23-17-38-14-11-32-5-2-8-35-20-26-47(44)53(38)50(32)35)30-42(29-40)45-24-18-39-15-12-33-6-3-9-36-21-27-48(45)54(39)51(33)36;1-3-31-15-17-35-19-23-37(39-25-21-33(5-1)41(31)43(35)39)29-11-7-27(8-12-29)28-9-13-30(14-10-28)38-24-20-36-18-16-32-4-2-6-34-22-26-40(38)44(36)42(32)34;1-3-25-11-13-29-15-19-31(33-21-17-27(5-1)35(25)37(29)33)23-7-9-24(10-8-23)32-20-16-30-14-12-26-4-2-6-28-18-22-34(32)38(30)36(26)28/h10-36H,1-9H3;1-30H;1-26H;1-22H
InChIKeyTVNHDOMXBUUPMI-UHFFFAOYSA-N
MW2559.28 g/mol
LogP57.95
Rot. Bonds11

About 1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene

1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene (PubChem CID 160998212) has the molecular formula C202H132 and a molecular weight of 2559.28 g/mol. Its IUPAC name is 1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene.

Molecular Properties

Compound Name1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
PubChem CID160998212
Molecular FormulaC202H132
Molecular Weight2559.28 g/mol
Exact Mass2557.03
IUPAC Name1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene
SMILESCC(C)(C)c1cc2ccc3ccc(-c4cc(-c5ccc6ccc7cc(C(C)(C)C)cc8ccc5c6c78)cc(-c5ccc6ccc7cc(C(C)(C)C)cc8ccc5c6c78)c4)c4ccc(c1)c2c34.c1cc2ccc3ccc(-c4cc(-c5ccc6ccc7cccc8ccc5c6c78)cc(-c5ccc6ccc7cccc8ccc5c6c78)c4)c4ccc(c1)c2c34.c1cc2ccc3ccc(-c4ccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)cc4)c4ccc(c1)c2c34.c1cc2ccc3ccc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)c4ccc(c1)c2c34
InChIInChI=1S/C66H54.C54H30.C44H26.C38H22/c1-64(2,3)49-31-40-13-10-37-16-22-52(55-25-19-43(34-49)58(40)61(37)55)46-28-47(53-23-17-38-11-14-41-32-50(65(4,5)6)35-44-20-26-56(53)62(38)59(41)44)30-48(29-46)54-24-18-39-12-15-42-33-51(66(7,8)9)36-45-21-27-57(54)63(39)60(42)45;1-4-31-10-13-37-16-22-43(46-25-19-34(7-1)49(31)52(37)46)40-28-41(44-23-17-38-14-11-32-5-2-8-35-20-26-47(44)53(38)50(32)35)30-42(29-40)45-24-18-39-15-12-33-6-3-9-36-21-27-48(45)54(39)51(33)36;1-3-31-15-17-35-19-23-37(39-25-21-33(5-1)41(31)43(35)39)29-11-7-27(8-12-29)28-9-13-30(14-10-28)38-24-20-36-18-16-32-4-2-6-34-22-26-40(38)44(36)42(32)34;1-3-25-11-13-29-15-19-31(33-21-17-27(5-1)35(25)37(29)33)23-7-9-24(10-8-23)32-20-16-30-14-12-26-4-2-6-28-18-22-34(32)38(30)36(26)28/h10-36H,1-9H3;1-30H;1-26H;1-22H
InChIKeyTVNHDOMXBUUPMI-UHFFFAOYSA-N
XLogP57.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms202
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002559.28
LogP ≤ 557.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene?
The IUPAC name of 1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene (CID 160998212) is 1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene.
What is the SMILES notation for 1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene?
The canonical SMILES for 1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene is CC(C)(C)c1cc2ccc3ccc(-c4cc(-c5ccc6ccc7cc(C(C)(C)C)cc8ccc5c6c78)cc(-c5ccc6ccc7cc(C(C)(C)C)cc8ccc5c6c78)c4)c4ccc(c1)c2c34.c1cc2ccc3ccc(-c4cc(-c5ccc6ccc7cccc8ccc5c6c78)cc(-c5ccc6ccc7cccc8ccc5c6c78)c4)c4ccc(c1)c2c34.c1cc2ccc3ccc(-c4ccc(-c5ccc(-c6ccc7ccc8cccc9ccc6c7c89)cc5)cc4)c4ccc(c1)c2c34.c1cc2ccc3ccc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)c4ccc(c1)c2c34.
What is the InChIKey of 1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene?
The InChIKey is TVNHDOMXBUUPMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H54.C54H30.C44H26.C38H22/c1-64(2,3)49-31-40-13-10-37-16-22-52(55-25-19-43(34-49)58(40)61(37)55)46-28-47(53-23-17-38-11-14-41-32-50(65(4,5)6)35-44-20-26-56(53)62(38)59(41)44)30-48(29-46)54-24-18-39-12-15-42-33-51(66(7,8)9)36-45-21-27-57(54)63(39)60(42)45;1-4-31-10-13-37-16-22-43(46-25-19-34(7-1)49(31)52(37)46)40-28-41(44-23-17-38-14-11-32-5-2-8-35-20-26-47(44)53(38)50(32)35)30-42(29-40)45-24-18-39-15-12-33-6-3-9-36-21-27-48(45)54(39)51(33)36;1-3-31-15-17-35-19-23-37(39-25-21-33(5-1)41(31)43(35)39)29-11-7-27(8-12-29)28-9-13-30(14-10-28)38-24-20-36-18-16-32-4-2-6-34-22-26-40(38)44(36)42(32)34;1-3-25-11-13-29-15-19-31(33-21-17-27(5-1)35(25)37(29)33)23-7-9-24(10-8-23)32-20-16-30-14-12-26-4-2-6-28-18-22-34(32)38(30)36(26)28/h10-36H,1-9H3;1-30H;1-26H;1-22H.
What are the key properties of 1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene?
1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene has a molecular weight of 2559.28 g/mol, XLogP of 57.95, 11 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(7-tert-butylpyren-1-yl)phenyl]-7-tert-butylpyrene;1-[3,5-di(pyren-1-yl)phenyl]pyrene;1-[4-(4-pyren-1-ylphenyl)phenyl]pyrene;1-(4-pyren-1-ylphenyl)pyrene is sourced from PubChem (CID 160998212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).