2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene

C72H46 — CID 58501319

IUPAC2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene
SMILESc1ccc(-c2cccc(-c3cc4c5ccc(-c6ccc7c(c6)c(-c6ccccc6)cc6c8ccccc8c(-c8ccccc8)cc76)cc5c(-c5cccc(-c6ccccc6)c5)cc4c4ccccc34)c2)cc1
InChIInChI=1S/C72H46/c1-5-19-47(20-6-1)51-27-17-29-55(39-51)65-45-72-62-38-36-54(42-68(62)66(46-70(72)60-34-16-14-32-58(60)65)56-30-18-28-52(40-56)48-21-7-2-8-22-48)53-35-37-61-67(41-53)64(50-25-11-4-12-26-50)44-69-59-33-15-13-31-57(59)63(43-71(61)69)49-23-9-3-10-24-49/h1-46H
InChIKeyQECHRNNBVLJERJ-UHFFFAOYSA-N
MW911.16 g/mol
LogP20.27
Rot. Bonds7

About 2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene

2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene (PubChem CID 58501319) has the molecular formula C72H46 and a molecular weight of 911.16 g/mol. Its IUPAC name is 2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene.

Molecular Properties

Compound Name2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene
PubChem CID58501319
Molecular FormulaC72H46
Molecular Weight911.16 g/mol
Exact Mass910.36
IUPAC Name2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene
SMILESc1ccc(-c2cccc(-c3cc4c5ccc(-c6ccc7c(c6)c(-c6ccccc6)cc6c8ccccc8c(-c8ccccc8)cc76)cc5c(-c5cccc(-c6ccccc6)c5)cc4c4ccccc34)c2)cc1
InChIInChI=1S/C72H46/c1-5-19-47(20-6-1)51-27-17-29-55(39-51)65-45-72-62-38-36-54(42-68(62)66(46-70(72)60-34-16-14-32-58(60)65)56-30-18-28-52(40-56)48-21-7-2-8-22-48)53-35-37-61-67(41-53)64(50-25-11-4-12-26-50)44-69-59-33-15-13-31-57(59)63(43-71(61)69)49-23-9-3-10-24-49/h1-46H
InChIKeyQECHRNNBVLJERJ-UHFFFAOYSA-N
XLogP20.27
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.16
LogP ≤ 520.27
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 2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene?
The IUPAC name of 2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene (CID 58501319) is 2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene.
What is the SMILES notation for 2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene?
The canonical SMILES for 2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene is c1ccc(-c2cccc(-c3cc4c5ccc(-c6ccc7c(c6)c(-c6ccccc6)cc6c8ccccc8c(-c8ccccc8)cc76)cc5c(-c5cccc(-c6ccccc6)c5)cc4c4ccccc34)c2)cc1.
What is the InChIKey of 2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene?
The InChIKey is QECHRNNBVLJERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46/c1-5-19-47(20-6-1)51-27-17-29-55(39-51)65-45-72-62-38-36-54(42-68(62)66(46-70(72)60-34-16-14-32-58(60)65)56-30-18-28-52(40-56)48-21-7-2-8-22-48)53-35-37-61-67(41-53)64(50-25-11-4-12-26-50)44-69-59-33-15-13-31-57(59)63(43-71(61)69)49-23-9-3-10-24-49/h1-46H.
What are the key properties of 2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene?
2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene has a molecular weight of 911.16 g/mol, XLogP of 20.27, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,12-bis(3-phenylphenyl)chrysen-2-yl]-6,12-diphenylchrysene is sourced from PubChem (CID 58501319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).