5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[4-[2-[3-[2-[6-[(3Z)-hexa-1,3,5-trien-2-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrimidine

C102H70N6 — CID 146649608

About 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[4-[2-[3-[2-[6-[(3Z)-hexa-1,3,5-trien-2-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrimidine

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[4-[2-[3-[2-[6-[(3Z)-hexa-1,3,5-trien-2-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrimidine (PubChem CID 146649608) has the molecular formula C102H70N6 and a molecular weight of 1379.72 g/mol. Its IUPAC name is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[4-[2-[3-[2-[6-[(3Z)-hexa-1,3,5-trien-2-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[4-[2-[3-[2-[6-[(3Z)-hexa-1,3,5-trien-2-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
• PubChem CID: 146649608
• Molecular Formula: C102H70N6
• Molecular Weight: 1379.72 g/mol
• Exact Mass: 1378.57
• IUPAC Name: 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[4-[2-[3-[2-[6-[(3Z)-hexa-1,3,5-trien-2-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
• SMILES: C=C/C=C\C(=C)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4ncc(-c5ccccc5-c5cc(-c6ccccc6-c6ccc(-c7ccccc7)nc6)cc(-c6ccccc6-c6ccc(-c7ccccc7)nc6)c5)cn4)cc3)cc(-c3ccccc3-c3ccc(-c4ccccc4)nc3)c2)cn1
• InChI: InChI=1S/C102H70N6/c1-3-4-26-69(2)98-53-49-75(63-103-98)87-34-15-20-39-92(87)80-57-79(58-81(59-80)93-40-21-16-35-88(93)76-50-54-99(104-64-76)71-27-8-5-9-28-71)91-38-19-14-33-86(91)70-45-47-74(48-46-70)102-107-67-85(68-108-102)97-44-25-24-43-96(97)84-61-82(94-41-22-17-36-89(94)77-51-55-100(105-65-77)72-29-10-6-11-30-72)60-83(62-84)95-42-23-18-37-90(95)78-52-56-101(106-66-78)73-31-12-7-13-32-73/h3-68H,1-2H2/b26-4-
• InChIKey: IBCSGCYGLRZWPO-USTVTTKFSA-N
• XLogP: 26.48
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1379.72
LogP ≤ 5	26.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[4-[2-[3-[2-[6-[(3Z)-hexa-1,3,5-trien-2-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrimidine?

The IUPAC name of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[4-[2-[3-[2-[6-[(3Z)-hexa-1,3,5-trien-2-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrimidine (CID 146649608) is 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[4-[2-[3-[2-[6-[(3Z)-hexa-1,3,5-trien-2-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrimidine.

What is the SMILES notation for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[4-[2-[3-[2-[6-[(3Z)-hexa-1,3,5-trien-2-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrimidine?

The canonical SMILES for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[4-[2-[3-[2-[6-[(3Z)-hexa-1,3,5-trien-2-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrimidine is C=C/C=C\C(=C)c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4ncc(-c5ccccc5-c5cc(-c6ccccc6-c6ccc(-c7ccccc7)nc6)cc(-c6ccccc6-c6ccc(-c7ccccc7)nc6)c5)cn4)cc3)cc(-c3ccccc3-c3ccc(-c4ccccc4)nc3)c2)cn1.

What is the InChIKey of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[4-[2-[3-[2-[6-[(3Z)-hexa-1,3,5-trien-2-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrimidine?

The InChIKey is IBCSGCYGLRZWPO-USTVTTKFSA-N. The full InChI is InChI=1S/C102H70N6/c1-3-4-26-69(2)98-53-49-75(63-103-98)87-34-15-20-39-92(87)80-57-79(58-81(59-80)93-40-21-16-35-88(93)76-50-54-99(104-64-76)71-27-8-5-9-28-71)91-38-19-14-33-86(91)70-45-47-74(48-46-70)102-107-67-85(68-108-102)97-44-25-24-43-96(97)84-61-82(94-41-22-17-36-89(94)77-51-55-100(105-65-77)72-29-10-6-11-30-72)60-83(62-84)95-42-23-18-37-90(95)78-52-56-101(106-66-78)73-31-12-7-13-32-73/h3-68H,1-2H2/b26-4-.

What are the key properties of 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[4-[2-[3-[2-[6-[(3Z)-hexa-1,3,5-trien-2-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrimidine?

5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[4-[2-[3-[2-[6-[(3Z)-hexa-1,3,5-trien-2-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrimidine has a molecular weight of 1379.72 g/mol, XLogP of 26.48, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-[4-[2-[3-[2-[6-[(3Z)-hexa-1,3,5-trien-2-yl]-3-pyridinyl]phenyl]-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]pyrimidine is sourced from PubChem (CID 146649608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).