1,3,5,7-tetrakis(3-phenylphenyl)adamantane;1,3,5,7-tetrakis(4-phenylphenyl)adamantane;3-[3,5,7-tri(phenanthren-3-yl)-1-adamantyl]phenanthrene

C182H144 — CID 160936738

IUPAC1,3,5,7-tetrakis(3-phenylphenyl)adamantane;1,3,5,7-tetrakis(4-phenylphenyl)adamantane;3-[3,5,7-tri(phenanthren-3-yl)-1-adamantyl]phenanthrene
SMILESc1ccc(-c2ccc(C34CC5(c6ccc(-c7ccccc7)cc6)CC(c6ccc(-c7ccccc7)cc6)(C3)CC(c3ccc(-c6ccccc6)cc3)(C4)C5)cc2)cc1.c1ccc(-c2cccc(C34CC5(c6cccc(-c7ccccc7)c6)CC(c6cccc(-c7ccccc7)c6)(C3)CC(c3cccc(-c6ccccc6)c3)(C4)C5)c2)cc1.c1ccc2c(c1)ccc1ccc(C34CC5(c6ccc7ccc8ccccc8c7c6)CC(c6ccc7ccc8ccccc8c7c6)(C3)CC(c3ccc6ccc7ccccc7c6c3)(C4)C5)cc12
InChIInChI=1S/C66H48.2C58H48/c1-5-13-55-43(9-1)17-21-47-25-29-51(33-59(47)55)63-37-64(52-30-26-48-22-18-44-10-2-6-14-56(44)60(48)34-52)40-65(38-63,53-31-27-49-23-19-45-11-3-7-15-57(45)61(49)35-53)42-66(39-63,41-64)54-32-28-50-24-20-46-12-4-8-16-58(46)62(50)36-54;1-5-17-43(18-6-1)47-25-13-29-51(33-47)55-37-56(52-30-14-26-48(34-52)44-19-7-2-8-20-44)40-57(38-55,53-31-15-27-49(35-53)45-21-9-3-10-22-45)42-58(39-55,41-56)54-32-16-28-50(36-54)46-23-11-4-12-24-46;1-5-13-43(14-6-1)47-21-29-51(30-22-47)55-37-56(52-31-23-48(24-32-52)44-15-7-2-8-16-44)40-57(38-55,53-33-25-49(26-34-53)45-17-9-3-10-18-45)42-58(39-55,41-56)54-35-27-50(28-36-54)46-19-11-4-12-20-46/h1-36H,37-42H2;2*1-36H,37-42H2
InChIKeySTYZOJBRZDAOFF-UHFFFAOYSA-N
MW2331.15 g/mol
LogP46.92
Rot. Bonds20

About 1,3,5,7-tetrakis(3-phenylphenyl)adamantane;1,3,5,7-tetrakis(4-phenylphenyl)adamantane;3-[3,5,7-tri(phenanthren-3-yl)-1-adamantyl]phenanthrene

1,3,5,7-tetrakis(3-phenylphenyl)adamantane;1,3,5,7-tetrakis(4-phenylphenyl)adamantane;3-[3,5,7-tri(phenanthren-3-yl)-1-adamantyl]phenanthrene (PubChem CID 160936738) has the molecular formula C182H144 and a molecular weight of 2331.15 g/mol. Its IUPAC name is 1,3,5,7-tetrakis(3-phenylphenyl)adamantane;1,3,5,7-tetrakis(4-phenylphenyl)adamantane;3-[3,5,7-tri(phenanthren-3-yl)-1-adamantyl]phenanthrene.

Molecular Properties

Compound Name1,3,5,7-tetrakis(3-phenylphenyl)adamantane;1,3,5,7-tetrakis(4-phenylphenyl)adamantane;3-[3,5,7-tri(phenanthren-3-yl)-1-adamantyl]phenanthrene
PubChem CID160936738
Molecular FormulaC182H144
Molecular Weight2331.15 g/mol
Exact Mass2329.13
IUPAC Name1,3,5,7-tetrakis(3-phenylphenyl)adamantane;1,3,5,7-tetrakis(4-phenylphenyl)adamantane;3-[3,5,7-tri(phenanthren-3-yl)-1-adamantyl]phenanthrene
SMILESc1ccc(-c2ccc(C34CC5(c6ccc(-c7ccccc7)cc6)CC(c6ccc(-c7ccccc7)cc6)(C3)CC(c3ccc(-c6ccccc6)cc3)(C4)C5)cc2)cc1.c1ccc(-c2cccc(C34CC5(c6cccc(-c7ccccc7)c6)CC(c6cccc(-c7ccccc7)c6)(C3)CC(c3cccc(-c6ccccc6)c3)(C4)C5)c2)cc1.c1ccc2c(c1)ccc1ccc(C34CC5(c6ccc7ccc8ccccc8c7c6)CC(c6ccc7ccc8ccccc8c7c6)(C3)CC(c3ccc6ccc7ccccc7c6c3)(C4)C5)cc12
InChIInChI=1S/C66H48.2C58H48/c1-5-13-55-43(9-1)17-21-47-25-29-51(33-59(47)55)63-37-64(52-30-26-48-22-18-44-10-2-6-14-56(44)60(48)34-52)40-65(38-63,53-31-27-49-23-19-45-11-3-7-15-57(45)61(49)35-53)42-66(39-63,41-64)54-32-28-50-24-20-46-12-4-8-16-58(46)62(50)36-54;1-5-17-43(18-6-1)47-25-13-29-51(33-47)55-37-56(52-30-14-26-48(34-52)44-19-7-2-8-20-44)40-57(38-55,53-31-15-27-49(35-53)45-21-9-3-10-22-45)42-58(39-55,41-56)54-32-16-28-50(36-54)46-23-11-4-12-24-46;1-5-13-43(14-6-1)47-21-29-51(30-22-47)55-37-56(52-31-23-48(24-32-52)44-15-7-2-8-16-44)40-57(38-55,53-33-25-49(26-34-53)45-17-9-3-10-18-45)42-58(39-55,41-56)54-35-27-50(28-36-54)46-19-11-4-12-20-46/h1-36H,37-42H2;2*1-36H,37-42H2
InChIKeySTYZOJBRZDAOFF-UHFFFAOYSA-N
XLogP46.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms182
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002331.15
LogP ≤ 546.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3,5,7-tetrakis(3-phenylphenyl)adamantane;1,3,5,7-tetrakis(4-phenylphenyl)adamantane;3-[3,5,7-tri(phenanthren-3-yl)-1-adamantyl]phenanthrene with MolForge

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Related Compounds

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benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene
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9-benzo[a]anthracen-9-ylbenzo[a]anthracene
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5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
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anthracene;bis(1,1'-biphenyl);1,4-diphenylbenzene;ethane;naphthalene;phenanthrene;toluene
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Frequently Asked Questions

What is the IUPAC name of 1,3,5,7-tetrakis(3-phenylphenyl)adamantane;1,3,5,7-tetrakis(4-phenylphenyl)adamantane;3-[3,5,7-tri(phenanthren-3-yl)-1-adamantyl]phenanthrene?
The IUPAC name of 1,3,5,7-tetrakis(3-phenylphenyl)adamantane;1,3,5,7-tetrakis(4-phenylphenyl)adamantane;3-[3,5,7-tri(phenanthren-3-yl)-1-adamantyl]phenanthrene (CID 160936738) is 1,3,5,7-tetrakis(3-phenylphenyl)adamantane;1,3,5,7-tetrakis(4-phenylphenyl)adamantane;3-[3,5,7-tri(phenanthren-3-yl)-1-adamantyl]phenanthrene.
What is the SMILES notation for 1,3,5,7-tetrakis(3-phenylphenyl)adamantane;1,3,5,7-tetrakis(4-phenylphenyl)adamantane;3-[3,5,7-tri(phenanthren-3-yl)-1-adamantyl]phenanthrene?
The canonical SMILES for 1,3,5,7-tetrakis(3-phenylphenyl)adamantane;1,3,5,7-tetrakis(4-phenylphenyl)adamantane;3-[3,5,7-tri(phenanthren-3-yl)-1-adamantyl]phenanthrene is c1ccc(-c2ccc(C34CC5(c6ccc(-c7ccccc7)cc6)CC(c6ccc(-c7ccccc7)cc6)(C3)CC(c3ccc(-c6ccccc6)cc3)(C4)C5)cc2)cc1.c1ccc(-c2cccc(C34CC5(c6cccc(-c7ccccc7)c6)CC(c6cccc(-c7ccccc7)c6)(C3)CC(c3cccc(-c6ccccc6)c3)(C4)C5)c2)cc1.c1ccc2c(c1)ccc1ccc(C34CC5(c6ccc7ccc8ccccc8c7c6)CC(c6ccc7ccc8ccccc8c7c6)(C3)CC(c3ccc6ccc7ccccc7c6c3)(C4)C5)cc12.
What is the InChIKey of 1,3,5,7-tetrakis(3-phenylphenyl)adamantane;1,3,5,7-tetrakis(4-phenylphenyl)adamantane;3-[3,5,7-tri(phenanthren-3-yl)-1-adamantyl]phenanthrene?
The InChIKey is STYZOJBRZDAOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48.2C58H48/c1-5-13-55-43(9-1)17-21-47-25-29-51(33-59(47)55)63-37-64(52-30-26-48-22-18-44-10-2-6-14-56(44)60(48)34-52)40-65(38-63,53-31-27-49-23-19-45-11-3-7-15-57(45)61(49)35-53)42-66(39-63,41-64)54-32-28-50-24-20-46-12-4-8-16-58(46)62(50)36-54;1-5-17-43(18-6-1)47-25-13-29-51(33-47)55-37-56(52-30-14-26-48(34-52)44-19-7-2-8-20-44)40-57(38-55,53-31-15-27-49(35-53)45-21-9-3-10-22-45)42-58(39-55,41-56)54-32-16-28-50(36-54)46-23-11-4-12-24-46;1-5-13-43(14-6-1)47-21-29-51(30-22-47)55-37-56(52-31-23-48(24-32-52)44-15-7-2-8-16-44)40-57(38-55,53-33-25-49(26-34-53)45-17-9-3-10-18-45)42-58(39-55,41-56)54-35-27-50(28-36-54)46-19-11-4-12-20-46/h1-36H,37-42H2;2*1-36H,37-42H2.
What are the key properties of 1,3,5,7-tetrakis(3-phenylphenyl)adamantane;1,3,5,7-tetrakis(4-phenylphenyl)adamantane;3-[3,5,7-tri(phenanthren-3-yl)-1-adamantyl]phenanthrene?
1,3,5,7-tetrakis(3-phenylphenyl)adamantane;1,3,5,7-tetrakis(4-phenylphenyl)adamantane;3-[3,5,7-tri(phenanthren-3-yl)-1-adamantyl]phenanthrene has a molecular weight of 2331.15 g/mol, XLogP of 46.92, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5,7-tetrakis(3-phenylphenyl)adamantane;1,3,5,7-tetrakis(4-phenylphenyl)adamantane;3-[3,5,7-tri(phenanthren-3-yl)-1-adamantyl]phenanthrene is sourced from PubChem (CID 160936738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).