1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene

C102H126 — CID 132609480

IUPAC1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene

SMILESCCCCCCCCCCCCCCc1ccc(-c2c(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(CCCCCCCCCCCCCC)cc3)c(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(CCCCCCCCCCCCCC)cc3)c2-c2ccc(-c3ccccc3)cc2)cc1

InChIInChI=1S/C102H126/c1-4-7-10-13-16-19-22-25-28-31-34-40-49-82-58-64-91(65-59-82)97-100(94-76-70-88(71-77-94)85-52-43-37-44-53-85)98(92-66-60-83(61-67-92)50-41-35-32-29-26-23-20-17-14-11-8-5-2)102(96-80-74-90(75-81-96)87-56-47-39-48-57-87)99(101(97)95-78-72-89(73-79-95)86-54-45-38-46-55-86)93-68-62-84(63-69-93)51-42-36-33-30-27-24-21-18-15-12-9-6-3/h37-39,43-48,52-81H,4-36,40-42,49-51H2,1-3H3

InChIKeyNKIRZEOHNAAFIE-UHFFFAOYSA-N

MW1352.13 g/mol

LogP32.42

Rot. Bonds48

About 1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene

1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene (PubChem CID 132609480) has the molecular formula C102H126 and a molecular weight of 1352.13 g/mol. Its IUPAC name is 1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene.

Molecular Properties

Compound Name	1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
PubChem CID	132609480
Molecular Formula	C102H126
Molecular Weight	1352.13 g/mol
Exact Mass	1350.99
IUPAC Name	1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
SMILES	CCCCCCCCCCCCCCc1ccc(-c2c(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(CCCCCCCCCCCCCC)cc3)c(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(CCCCCCCCCCCCCC)cc3)c2-c2ccc(-c3ccccc3)cc2)cc1
InChI	InChI=1S/C102H126/c1-4-7-10-13-16-19-22-25-28-31-34-40-49-82-58-64-91(65-59-82)97-100(94-76-70-88(71-77-94)85-52-43-37-44-53-85)98(92-66-60-83(61-67-92)50-41-35-32-29-26-23-20-17-14-11-8-5-2)102(96-80-74-90(75-81-96)87-56-47-39-48-57-87)99(101(97)95-78-72-89(73-79-95)86-54-45-38-46-55-86)93-68-62-84(63-69-93)51-42-36-33-30-27-24-21-18-15-12-9-6-3/h37-39,43-48,52-81H,4-36,40-42,49-51H2,1-3H3
InChIKey	NKIRZEOHNAAFIE-UHFFFAOYSA-N
XLogP	32.42
TPSA	0.00 Å²
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds	48
Heavy Atoms	102
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1352.13
LogP ≤ 5	32.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene?

The IUPAC name of 1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene (CID 132609480) is 1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene.

What is the SMILES notation for 1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene?

The canonical SMILES for 1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene is CCCCCCCCCCCCCCc1ccc(-c2c(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(CCCCCCCCCCCCCC)cc3)c(-c3ccc(-c4ccccc4)cc3)c(-c3ccc(CCCCCCCCCCCCCC)cc3)c2-c2ccc(-c3ccccc3)cc2)cc1.

What is the InChIKey of 1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene?

The InChIKey is NKIRZEOHNAAFIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H126/c1-4-7-10-13-16-19-22-25-28-31-34-40-49-82-58-64-91(65-59-82)97-100(94-76-70-88(71-77-94)85-52-43-37-44-53-85)98(92-66-60-83(61-67-92)50-41-35-32-29-26-23-20-17-14-11-8-5-2)102(96-80-74-90(75-81-96)87-56-47-39-48-57-87)99(101(97)95-78-72-89(73-79-95)86-54-45-38-46-55-86)93-68-62-84(63-69-93)51-42-36-33-30-27-24-21-18-15-12-9-6-3/h37-39,43-48,52-81H,4-36,40-42,49-51H2,1-3H3.

What are the key properties of 1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene?

1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene has a molecular weight of 1352.13 g/mol, XLogP of 32.42, 48 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene is sourced from PubChem (CID 132609480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).