1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene

C249H324O42 — CID 134929469

IUPAC1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
SMILESc1ccc(COCCCCCOc2cc(OCCCCCOCc3ccccc3)cc(OCCCCCOc3cc(OCCCCCOc4cc(OCCCCCOCc5ccccc5)cc(OCCCCCOCc5ccccc5)c4)cc(OCCCCCOc4cc(OCCCCCOc5cc(OCCCCCOc6cc(OCCCCCOCc7ccccc7)cc(OCCCCCOCc7ccccc7)c6)cc(OCCCCCOc6cc(OCCCCCOCc7ccccc7)cc(OCCCCCOCc7ccccc7)c6)c5)cc(OCCCCCOc5cc(OCCCCCOc6cc(OCCCCCOCc7ccccc7)cc(OCCCCCOCc7ccccc7)c6)cc(OCCCCCOc6cc(OCCCCCOCc7ccccc7)cc(OCCCCCOCc7ccccc7)c6)c5)c4)c3)c2)cc1
InChIInChI=1S/C249H324O42/c1-34-100-208(101-35-1)196-250-124-58-13-70-136-262-220-166-221(263-137-71-14-59-125-251-197-209-102-36-2-37-103-209)173-232(172-220)274-148-82-25-88-154-280-238-184-239(281-155-89-26-83-149-275-233-174-222(264-138-72-15-60-126-252-198-210-104-38-3-39-105-210)167-223(175-233)265-139-73-16-61-127-253-199-211-106-40-4-41-107-211)188-244(187-238)286-160-94-31-97-163-289-247-193-248(290-164-98-32-95-161-287-245-189-240(282-156-90-27-84-150-276-234-176-224(266-140-74-17-62-128-254-200-212-108-42-5-43-109-212)168-225(177-234)267-141-75-18-63-129-255-201-213-110-44-6-45-111-213)185-241(190-245)283-157-91-28-85-151-277-235-178-226(268-142-76-19-64-130-256-202-214-112-46-7-47-113-214)169-227(179-235)269-143-77-20-65-131-257-203-215-114-48-8-49-115-215)195-249(194-247)291-165-99-33-96-162-288-246-191-242(284-158-92-29-86-152-278-236-180-228(270-144-78-21-66-132-258-204-216-116-50-9-51-117-216)170-229(181-236)271-145-79-22-67-133-259-205-217-118-52-10-53-119-217)186-243(192-246)285-159-93-30-87-153-279-237-182-230(272-146-80-23-68-134-260-206-218-120-54-11-55-121-218)171-231(183-237)273-147-81-24-69-135-261-207-219-122-56-12-57-123-219/h1-12,34-57,100-123,166-195H,13-33,58-99,124-165,196-207H2
InChIKeyFOKDXQGKJLTZRL-UHFFFAOYSA-N
MW3989.29 g/mol
LogP58.53
Rot. Bonds180

About 1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene

1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene (PubChem CID 134929469) has the molecular formula C249H324O42 and a molecular weight of 3989.29 g/mol. Its IUPAC name is 1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene.

Molecular Properties

Compound Name1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
PubChem CID134929469
Molecular FormulaC249H324O42
Molecular Weight3989.29 g/mol
Exact Mass3986.32
IUPAC Name1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene
SMILESc1ccc(COCCCCCOc2cc(OCCCCCOCc3ccccc3)cc(OCCCCCOc3cc(OCCCCCOc4cc(OCCCCCOCc5ccccc5)cc(OCCCCCOCc5ccccc5)c4)cc(OCCCCCOc4cc(OCCCCCOc5cc(OCCCCCOc6cc(OCCCCCOCc7ccccc7)cc(OCCCCCOCc7ccccc7)c6)cc(OCCCCCOc6cc(OCCCCCOCc7ccccc7)cc(OCCCCCOCc7ccccc7)c6)c5)cc(OCCCCCOc5cc(OCCCCCOc6cc(OCCCCCOCc7ccccc7)cc(OCCCCCOCc7ccccc7)c6)cc(OCCCCCOc6cc(OCCCCCOCc7ccccc7)cc(OCCCCCOCc7ccccc7)c6)c5)c4)c3)c2)cc1
InChIInChI=1S/C249H324O42/c1-34-100-208(101-35-1)196-250-124-58-13-70-136-262-220-166-221(263-137-71-14-59-125-251-197-209-102-36-2-37-103-209)173-232(172-220)274-148-82-25-88-154-280-238-184-239(281-155-89-26-83-149-275-233-174-222(264-138-72-15-60-126-252-198-210-104-38-3-39-105-210)167-223(175-233)265-139-73-16-61-127-253-199-211-106-40-4-41-107-211)188-244(187-238)286-160-94-31-97-163-289-247-193-248(290-164-98-32-95-161-287-245-189-240(282-156-90-27-84-150-276-234-176-224(266-140-74-17-62-128-254-200-212-108-42-5-43-109-212)168-225(177-234)267-141-75-18-63-129-255-201-213-110-44-6-45-111-213)185-241(190-245)283-157-91-28-85-151-277-235-178-226(268-142-76-19-64-130-256-202-214-112-46-7-47-113-214)169-227(179-235)269-143-77-20-65-131-257-203-215-114-48-8-49-115-215)195-249(194-247)291-165-99-33-96-162-288-246-191-242(284-158-92-29-86-152-278-236-180-228(270-144-78-21-66-132-258-204-216-116-50-9-51-117-216)170-229(181-236)271-145-79-22-67-133-259-205-217-118-52-10-53-119-217)186-243(192-246)285-159-93-30-87-153-279-237-182-230(272-146-80-23-68-134-260-206-218-120-54-11-55-121-218)171-231(183-237)273-147-81-24-69-135-261-207-219-122-56-12-57-123-219/h1-12,34-57,100-123,166-195H,13-33,58-99,124-165,196-207H2
InChIKeyFOKDXQGKJLTZRL-UHFFFAOYSA-N
XLogP58.53
TPSA387.66 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds180
Heavy Atoms291
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003989.29
LogP ≤ 558.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

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

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Related Compounds

1-(5-phenylmethoxypentoxy)-3-propoxybenzene
CID 69097457
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
3-[[3,5-bis[3-[[3,5-bis(phenylmethoxy)phenyl]methoxy]propoxy]phenyl]methoxy]propan-1-ol
CID 100984573
5-bromopentoxymethylbenzene;1,5-dibromopentane
CID 161240377
15-bromopentadecoxymethylbenzene
CID 11338468
3-(5-phenylmethoxypentoxy)benzaldehyde
CID 86637621
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
1-phenylmethoxy-4-[9-(4-phenylmethoxyphenoxy)nonoxy]benzene
CID 43835980
20-phenylmethoxyicos-10-enoxymethylbenzene
CID 54404919
5-(5-phenylmethoxypentoxy)pentan-1-ol
CID 155584786
2,4,6-tris(4-phenylmethoxybutoxy)-1,3,5-triazine
CID 139880669
tris(8-phenylmethoxyoctyl)borane
CID 102473578

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene?
The IUPAC name of 1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene (CID 134929469) is 1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene.
What is the SMILES notation for 1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene?
The canonical SMILES for 1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene is c1ccc(COCCCCCOc2cc(OCCCCCOCc3ccccc3)cc(OCCCCCOc3cc(OCCCCCOc4cc(OCCCCCOCc5ccccc5)cc(OCCCCCOCc5ccccc5)c4)cc(OCCCCCOc4cc(OCCCCCOc5cc(OCCCCCOc6cc(OCCCCCOCc7ccccc7)cc(OCCCCCOCc7ccccc7)c6)cc(OCCCCCOc6cc(OCCCCCOCc7ccccc7)cc(OCCCCCOCc7ccccc7)c6)c5)cc(OCCCCCOc5cc(OCCCCCOc6cc(OCCCCCOCc7ccccc7)cc(OCCCCCOCc7ccccc7)c6)cc(OCCCCCOc6cc(OCCCCCOCc7ccccc7)cc(OCCCCCOCc7ccccc7)c6)c5)c4)c3)c2)cc1.
What is the InChIKey of 1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene?
The InChIKey is FOKDXQGKJLTZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C249H324O42/c1-34-100-208(101-35-1)196-250-124-58-13-70-136-262-220-166-221(263-137-71-14-59-125-251-197-209-102-36-2-37-103-209)173-232(172-220)274-148-82-25-88-154-280-238-184-239(281-155-89-26-83-149-275-233-174-222(264-138-72-15-60-126-252-198-210-104-38-3-39-105-210)167-223(175-233)265-139-73-16-61-127-253-199-211-106-40-4-41-107-211)188-244(187-238)286-160-94-31-97-163-289-247-193-248(290-164-98-32-95-161-287-245-189-240(282-156-90-27-84-150-276-234-176-224(266-140-74-17-62-128-254-200-212-108-42-5-43-109-212)168-225(177-234)267-141-75-18-63-129-255-201-213-110-44-6-45-111-213)185-241(190-245)283-157-91-28-85-151-277-235-178-226(268-142-76-19-64-130-256-202-214-112-46-7-47-113-214)169-227(179-235)269-143-77-20-65-131-257-203-215-114-48-8-49-115-215)195-249(194-247)291-165-99-33-96-162-288-246-191-242(284-158-92-29-86-152-278-236-180-228(270-144-78-21-66-132-258-204-216-116-50-9-51-117-216)170-229(181-236)271-145-79-22-67-133-259-205-217-118-52-10-53-119-217)186-243(192-246)285-159-93-30-87-153-279-237-182-230(272-146-80-23-68-134-260-206-218-120-54-11-55-121-218)171-231(183-237)273-147-81-24-69-135-261-207-219-122-56-12-57-123-219/h1-12,34-57,100-123,166-195H,13-33,58-99,124-165,196-207H2.
What are the key properties of 1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene?
1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene has a molecular weight of 3989.29 g/mol, XLogP of 58.53, 180 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[5-[3,5-bis[5-[3,5-bis(5-phenylmethoxypentoxy)phenoxy]pentoxy]phenoxy]pentoxy]benzene is sourced from PubChem (CID 134929469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).