3-[tri(phenanthren-3-yl)methyl]phenanthrene

C57H36 — CID 11136326

IUPAC3-[tri(phenanthren-3-yl)methyl]phenanthrene
SMILESc1ccc2c(c1)ccc1ccc(C(c3ccc4ccc5ccccc5c4c3)(c3ccc4ccc5ccccc5c4c3)c3ccc4ccc5ccccc5c4c3)cc12
InChIInChI=1S/C57H36/c1-5-13-49-37(9-1)17-21-41-25-29-45(33-53(41)49)57(46-30-26-42-22-18-38-10-2-6-14-50(38)54(42)34-46,47-31-27-43-23-19-39-11-3-7-15-51(39)55(43)35-47)48-32-28-44-24-20-40-12-4-8-16-52(40)56(44)36-48/h1-36H
InChIKeySXOWGOMZRKSLLY-UHFFFAOYSA-N
MW720.92 g/mol
LogP15.29
Rot. Bonds4

About 3-[tri(phenanthren-3-yl)methyl]phenanthrene

3-[tri(phenanthren-3-yl)methyl]phenanthrene (PubChem CID 11136326) has the molecular formula C57H36 and a molecular weight of 720.92 g/mol. Its IUPAC name is 3-[tri(phenanthren-3-yl)methyl]phenanthrene.

Molecular Properties

Compound Name3-[tri(phenanthren-3-yl)methyl]phenanthrene
PubChem CID11136326
Molecular FormulaC57H36
Molecular Weight720.92 g/mol
Exact Mass720.28
IUPAC Name3-[tri(phenanthren-3-yl)methyl]phenanthrene
SMILESc1ccc2c(c1)ccc1ccc(C(c3ccc4ccc5ccccc5c4c3)(c3ccc4ccc5ccccc5c4c3)c3ccc4ccc5ccccc5c4c3)cc12
InChIInChI=1S/C57H36/c1-5-13-49-37(9-1)17-21-41-25-29-45(33-53(41)49)57(46-30-26-42-22-18-38-10-2-6-14-50(38)54(42)34-46,47-31-27-43-23-19-39-11-3-7-15-51(39)55(43)35-47)48-32-28-44-24-20-40-12-4-8-16-52(40)56(44)36-48/h1-36H
InChIKeySXOWGOMZRKSLLY-UHFFFAOYSA-N
XLogP15.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.92
LogP ≤ 515.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3-[tri(phenanthren-3-yl)methyl]phenanthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(trinaphthalen-2-ylmethyl)naphthalene
CID 101401266
naphtho[1,2-b]phenanthrene
CID 5889
pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 160736098
phenanthrene;phosphane
CID 161431298
phenanthrene;sulfane
CID 159172584
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
tris(naphtho[1,2-b]phenanthrene);bis(pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene)
CID 160566024
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
anthracene;naphthalene;phenanthrene
CID 158591187
heptacyclo[16.12.0.02,15.04,13.05,10.019,28.022,27]triaconta-1(18),2(15),3,5,7,9,11,13,16,19(28),20,22,24,26,29-pentadecaene
CID 21088016
benzo[a]anthracene;hydrobromide
CID 159787028
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911

Frequently Asked Questions

What is the IUPAC name of 3-[tri(phenanthren-3-yl)methyl]phenanthrene?
The IUPAC name of 3-[tri(phenanthren-3-yl)methyl]phenanthrene (CID 11136326) is 3-[tri(phenanthren-3-yl)methyl]phenanthrene.
What is the SMILES notation for 3-[tri(phenanthren-3-yl)methyl]phenanthrene?
The canonical SMILES for 3-[tri(phenanthren-3-yl)methyl]phenanthrene is c1ccc2c(c1)ccc1ccc(C(c3ccc4ccc5ccccc5c4c3)(c3ccc4ccc5ccccc5c4c3)c3ccc4ccc5ccccc5c4c3)cc12.
What is the InChIKey of 3-[tri(phenanthren-3-yl)methyl]phenanthrene?
The InChIKey is SXOWGOMZRKSLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36/c1-5-13-49-37(9-1)17-21-41-25-29-45(33-53(41)49)57(46-30-26-42-22-18-38-10-2-6-14-50(38)54(42)34-46,47-31-27-43-23-19-39-11-3-7-15-51(39)55(43)35-47)48-32-28-44-24-20-40-12-4-8-16-52(40)56(44)36-48/h1-36H.
What are the key properties of 3-[tri(phenanthren-3-yl)methyl]phenanthrene?
3-[tri(phenanthren-3-yl)methyl]phenanthrene has a molecular weight of 720.92 g/mol, XLogP of 15.29, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tri(phenanthren-3-yl)methyl]phenanthrene is sourced from PubChem (CID 11136326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).