3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene

C130H84 — CID 158357725

IUPAC3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
SMILESc1ccc(-c2ccc(-c3ccccc3-c3ccc4ccc5c(-c6ccccc6-c6ccc(-c7ccccc7)cc6)cc(-c6cc7ccccc7c7ccccc67)c6ccc3c4c56)cc2)cc1.c1ccc(-c2ccc(-c3ccccc3-c3ccc4ccc5c(-c6ccccc6-c6ccc(-c7ccccc7)cc6)cc(-c6ccc(-c7ccccc7)cc6)c6ccc3c4c65)cc2)cc1
InChIInChI=1S/C66H42.C64H42/c1-3-15-43(16-4-1)45-27-31-47(32-28-45)51-20-9-11-23-54(51)58-37-35-49-36-38-60-63(56-25-12-10-21-52(56)48-33-29-46(30-34-48)44-17-5-2-6-18-44)42-64(61-40-39-59(58)65(49)66(60)61)62-41-50-19-7-8-22-53(50)55-24-13-14-26-57(55)62;1-4-14-43(15-5-1)46-24-30-49(31-25-46)53-20-10-12-22-55(53)57-38-36-52-37-39-60-62(56-23-13-11-21-54(56)50-32-26-47(27-33-50)44-16-6-2-7-17-44)42-61(59-41-40-58(57)63(52)64(59)60)51-34-28-48(29-35-51)45-18-8-3-9-19-45/h1-42H;1-42H
InChIKeyGTBVBBFKBFMKFS-UHFFFAOYSA-N
MW1646.10 g/mol
LogP36.48
Rot. Bonds15

About 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene

3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene (PubChem CID 158357725) has the molecular formula C130H84 and a molecular weight of 1646.10 g/mol. Its IUPAC name is 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene.

Molecular Properties

Compound Name3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
PubChem CID158357725
Molecular FormulaC130H84
Molecular Weight1646.10 g/mol
Exact Mass1644.66
IUPAC Name3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene
SMILESc1ccc(-c2ccc(-c3ccccc3-c3ccc4ccc5c(-c6ccccc6-c6ccc(-c7ccccc7)cc6)cc(-c6cc7ccccc7c7ccccc67)c6ccc3c4c56)cc2)cc1.c1ccc(-c2ccc(-c3ccccc3-c3ccc4ccc5c(-c6ccccc6-c6ccc(-c7ccccc7)cc6)cc(-c6ccc(-c7ccccc7)cc6)c6ccc3c4c65)cc2)cc1
InChIInChI=1S/C66H42.C64H42/c1-3-15-43(16-4-1)45-27-31-47(32-28-45)51-20-9-11-23-54(51)58-37-35-49-36-38-60-63(56-25-12-10-21-52(56)48-33-29-46(30-34-48)44-17-5-2-6-18-44)42-64(61-40-39-59(58)65(49)66(60)61)62-41-50-19-7-8-22-53(50)55-24-13-14-26-57(55)62;1-4-14-43(15-5-1)46-24-30-49(31-25-46)53-20-10-12-22-55(53)57-38-36-52-37-39-60-62(56-23-13-11-21-54(56)50-32-26-47(27-33-50)44-16-6-2-7-17-44)42-61(59-41-40-58(57)63(52)64(59)60)51-34-28-48(29-35-51)45-18-8-3-9-19-45/h1-42H;1-42H
InChIKeyGTBVBBFKBFMKFS-UHFFFAOYSA-N
XLogP36.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds15
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001646.10
LogP ≤ 536.48
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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Frequently Asked Questions

What is the IUPAC name of 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene?
The IUPAC name of 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene (CID 158357725) is 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene.
What is the SMILES notation for 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene?
The canonical SMILES for 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene is c1ccc(-c2ccc(-c3ccccc3-c3ccc4ccc5c(-c6ccccc6-c6ccc(-c7ccccc7)cc6)cc(-c6cc7ccccc7c7ccccc67)c6ccc3c4c56)cc2)cc1.c1ccc(-c2ccc(-c3ccccc3-c3ccc4ccc5c(-c6ccccc6-c6ccc(-c7ccccc7)cc6)cc(-c6ccc(-c7ccccc7)cc6)c6ccc3c4c65)cc2)cc1.
What is the InChIKey of 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene?
The InChIKey is GTBVBBFKBFMKFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42.C64H42/c1-3-15-43(16-4-1)45-27-31-47(32-28-45)51-20-9-11-23-54(51)58-37-35-49-36-38-60-63(56-25-12-10-21-52(56)48-33-29-46(30-34-48)44-17-5-2-6-18-44)42-64(61-40-39-59(58)65(49)66(60)61)62-41-50-19-7-8-22-53(50)55-24-13-14-26-57(55)62;1-4-14-43(15-5-1)46-24-30-49(31-25-46)53-20-10-12-22-55(53)57-38-36-52-37-39-60-62(56-23-13-11-21-54(56)50-32-26-47(27-33-50)44-16-6-2-7-17-44)42-61(59-41-40-58(57)63(52)64(59)60)51-34-28-48(29-35-51)45-18-8-3-9-19-45/h1-42H;1-42H.
What are the key properties of 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene?
3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene has a molecular weight of 1646.10 g/mol, XLogP of 36.48, 15 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenanthren-9-yl-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene;3-(4-phenylphenyl)-1,6-bis[2-(4-phenylphenyl)phenyl]pyrene is sourced from PubChem (CID 158357725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).