4-[3-[3-[4-[2,3,4,5,6-pentakis[4-[3,5-bis(3-pyridin-4-ylpropoxy)phenyl]phenyl]phenyl]phenyl]-5-(3-pyridin-4-ylpropoxy)phenoxy]propyl]pyridine

C174H162N12O12 — CID 165368253

About 4-[3-[3-[4-[2,3,4,5,6-pentakis[4-[3,5-bis(3-pyridin-4-ylpropoxy)phenyl]phenyl]phenyl]phenyl]-5-(3-pyridin-4-ylpropoxy)phenoxy]propyl]pyridine

4-[3-[3-[4-[2,3,4,5,6-pentakis[4-[3,5-bis(3-pyridin-4-ylpropoxy)phenyl]phenyl]phenyl]phenyl]-5-(3-pyridin-4-ylpropoxy)phenoxy]propyl]pyridine (PubChem CID 165368253) has the molecular formula C174H162N12O12 and a molecular weight of 2613.28 g/mol. Its IUPAC name is 4-[3-[3-[4-[2,3,4,5,6-pentakis[4-[3,5-bis(3-pyridin-4-ylpropoxy)phenyl]phenyl]phenyl]phenyl]-5-(3-pyridin-4-ylpropoxy)phenoxy]propyl]pyridine.

Molecular Properties

• Compound Name: 4-[3-[3-[4-[2,3,4,5,6-pentakis[4-[3,5-bis(3-pyridin-4-ylpropoxy)phenyl]phenyl]phenyl]phenyl]-5-(3-pyridin-4-ylpropoxy)phenoxy]propyl]pyridine
• PubChem CID: 165368253
• Molecular Formula: C174H162N12O12
• Molecular Weight: 2613.28 g/mol
• Exact Mass: 2611.24
• IUPAC Name: 4-[3-[3-[4-[2,3,4,5,6-pentakis[4-[3,5-bis(3-pyridin-4-ylpropoxy)phenyl]phenyl]phenyl]phenyl]-5-(3-pyridin-4-ylpropoxy)phenoxy]propyl]pyridine
• SMILES: c1cc(CCCOc2cc(OCCCc3ccncc3)cc(-c3ccc(-c4c(-c5ccc(-c6cc(OCCCc7ccncc7)cc(OCCCc7ccncc7)c6)cc5)c(-c5ccc(-c6cc(OCCCc7ccncc7)cc(OCCCc7ccncc7)c6)cc5)c(-c5ccc(-c6cc(OCCCc7ccncc7)cc(OCCCc7ccncc7)c6)cc5)c(-c5ccc(-c6cc(OCCCc7ccncc7)cc(OCCCc7ccncc7)c6)cc5)c4-c4ccc(-c5cc(OCCCc6ccncc6)cc(OCCCc6ccncc6)c5)cc4)cc3)c2)ccn1
• InChI: InChI=1S/C174H162N12O12/c1(13-127-49-73-175-74-50-127)97-187-157-109-151(110-158(121-157)188-98-2-14-128-51-75-176-76-52-128)139-25-37-145(38-26-139)169-170(146-39-27-140(28-40-146)152-111-159(189-99-3-15-129-53-77-177-78-54-129)122-160(112-152)190-100-4-16-130-55-79-178-80-56-130)172(148-43-31-142(32-44-148)154-115-163(193-103-7-19-133-61-85-181-86-62-133)124-164(116-154)194-104-8-20-134-63-87-182-88-64-134)174(150-47-35-144(36-48-150)156-119-167(197-107-11-23-137-69-93-185-94-70-137)126-168(120-156)198-108-12-24-138-71-95-186-96-72-138)173(149-45-33-143(34-46-149)155-117-165(195-105-9-21-135-65-89-183-90-66-135)125-166(118-155)196-106-10-22-136-67-91-184-92-68-136)171(169)147-41-29-141(30-42-147)153-113-161(191-101-5-17-131-57-81-179-82-58-131)123-162(114-153)192-102-6-18-132-59-83-180-84-60-132/h25-96,109-126H,1-24,97-108H2
• InChIKey: JDBKUPSRFGLECW-UHFFFAOYSA-N
• XLogP: 38.57
• TPSA: 265.44 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 72
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2613.28
LogP ≤ 5	38.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[4-[2,3,4,5,6-pentakis[4-[3,5-bis(3-pyridin-4-ylpropoxy)phenyl]phenyl]phenyl]phenyl]-5-(3-pyridin-4-ylpropoxy)phenoxy]propyl]pyridine?

The IUPAC name of 4-[3-[3-[4-[2,3,4,5,6-pentakis[4-[3,5-bis(3-pyridin-4-ylpropoxy)phenyl]phenyl]phenyl]phenyl]-5-(3-pyridin-4-ylpropoxy)phenoxy]propyl]pyridine (CID 165368253) is 4-[3-[3-[4-[2,3,4,5,6-pentakis[4-[3,5-bis(3-pyridin-4-ylpropoxy)phenyl]phenyl]phenyl]phenyl]-5-(3-pyridin-4-ylpropoxy)phenoxy]propyl]pyridine.

What is the SMILES notation for 4-[3-[3-[4-[2,3,4,5,6-pentakis[4-[3,5-bis(3-pyridin-4-ylpropoxy)phenyl]phenyl]phenyl]phenyl]-5-(3-pyridin-4-ylpropoxy)phenoxy]propyl]pyridine?

The canonical SMILES for 4-[3-[3-[4-[2,3,4,5,6-pentakis[4-[3,5-bis(3-pyridin-4-ylpropoxy)phenyl]phenyl]phenyl]phenyl]-5-(3-pyridin-4-ylpropoxy)phenoxy]propyl]pyridine is c1cc(CCCOc2cc(OCCCc3ccncc3)cc(-c3ccc(-c4c(-c5ccc(-c6cc(OCCCc7ccncc7)cc(OCCCc7ccncc7)c6)cc5)c(-c5ccc(-c6cc(OCCCc7ccncc7)cc(OCCCc7ccncc7)c6)cc5)c(-c5ccc(-c6cc(OCCCc7ccncc7)cc(OCCCc7ccncc7)c6)cc5)c(-c5ccc(-c6cc(OCCCc7ccncc7)cc(OCCCc7ccncc7)c6)cc5)c4-c4ccc(-c5cc(OCCCc6ccncc6)cc(OCCCc6ccncc6)c5)cc4)cc3)c2)ccn1.

What is the InChIKey of 4-[3-[3-[4-[2,3,4,5,6-pentakis[4-[3,5-bis(3-pyridin-4-ylpropoxy)phenyl]phenyl]phenyl]phenyl]-5-(3-pyridin-4-ylpropoxy)phenoxy]propyl]pyridine?

The InChIKey is JDBKUPSRFGLECW-UHFFFAOYSA-N. The full InChI is InChI=1S/C174H162N12O12/c1(13-127-49-73-175-74-50-127)97-187-157-109-151(110-158(121-157)188-98-2-14-128-51-75-176-76-52-128)139-25-37-145(38-26-139)169-170(146-39-27-140(28-40-146)152-111-159(189-99-3-15-129-53-77-177-78-54-129)122-160(112-152)190-100-4-16-130-55-79-178-80-56-130)172(148-43-31-142(32-44-148)154-115-163(193-103-7-19-133-61-85-181-86-62-133)124-164(116-154)194-104-8-20-134-63-87-182-88-64-134)174(150-47-35-144(36-48-150)156-119-167(197-107-11-23-137-69-93-185-94-70-137)126-168(120-156)198-108-12-24-138-71-95-186-96-72-138)173(149-45-33-143(34-46-149)155-117-165(195-105-9-21-135-65-89-183-90-66-135)125-166(118-155)196-106-10-22-136-67-91-184-92-68-136)171(169)147-41-29-141(30-42-147)153-113-161(191-101-5-17-131-57-81-179-82-58-131)123-162(114-153)192-102-6-18-132-59-83-180-84-60-132/h25-96,109-126H,1-24,97-108H2.

What are the key properties of 4-[3-[3-[4-[2,3,4,5,6-pentakis[4-[3,5-bis(3-pyridin-4-ylpropoxy)phenyl]phenyl]phenyl]phenyl]-5-(3-pyridin-4-ylpropoxy)phenoxy]propyl]pyridine?

4-[3-[3-[4-[2,3,4,5,6-pentakis[4-[3,5-bis(3-pyridin-4-ylpropoxy)phenyl]phenyl]phenyl]phenyl]-5-(3-pyridin-4-ylpropoxy)phenoxy]propyl]pyridine has a molecular weight of 2613.28 g/mol, XLogP of 38.57, 72 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[4-[2,3,4,5,6-pentakis[4-[3,5-bis(3-pyridin-4-ylpropoxy)phenyl]phenyl]phenyl]phenyl]-5-(3-pyridin-4-ylpropoxy)phenoxy]propyl]pyridine is sourced from PubChem (CID 165368253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).