4-[6-[4-[[4-[2-[4-[[4-[4,8-bis(4-dodecoxyphenyl)-2-(4-sulfanylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]methylideneamino]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]iminomethyl]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl]benzenethiol

C170H202N8O12S2 — CID 102319994

IUPAC4-[6-[4-[[4-[2-[4-[[4-[4,8-bis(4-dodecoxyphenyl)-2-(4-sulfanylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]methylideneamino]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]iminomethyl]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl]benzenethiol
SMILESCCCCCCCCCCCCOc1ccc(-c2c3nc(-c4ccc(/C=N/c5ccc(-c6nc7c(-c8ccc(OCCCCCCCCCCCC)cc8)c8oc(-c9ccc(/N=C/c%10ccc(-c%11nc%12c(-c%13ccc(OCCCCCCCCCCCC)cc%13)c%13oc(-c%14ccc(S)cc%14)nc%13c(-c%13ccc(OCCCCCCCCCCCC)cc%13)c%12o%11)cc%10)cc9)nc8c(-c8ccc(OCCCCCCCCCCCC)cc8)c7o6)cc5)cc4)oc3c(-c3ccc(OCCCCCCCCCCCC)cc3)c3nc(-c4ccc(S)cc4)oc23)cc1
InChIInChI=1S/C170H202N8O12S2/c1-7-13-19-25-31-37-43-49-55-61-115-179-139-99-79-125(80-100-139)147-153-159(151(157-163(147)189-169(177-157)135-91-111-145(191)112-92-135)129-87-107-143(108-88-129)183-119-65-59-53-47-41-35-29-23-17-11-5)185-165(173-153)131-71-67-123(68-72-131)121-171-137-95-75-133(76-96-137)167-175-155-149(127-83-103-141(104-84-127)181-117-63-57-51-45-39-33-27-21-15-9-3)162-156(150(161(155)187-167)128-85-105-142(106-86-128)182-118-64-58-52-46-40-34-28-22-16-10-4)176-168(188-162)134-77-97-138(98-78-134)172-122-124-69-73-132(74-70-124)166-174-154-148(126-81-101-140(102-82-126)180-116-62-56-50-44-38-32-26-20-14-8-2)164-158(178-170(190-164)136-93-113-146(192)114-94-136)152(160(154)186-166)130-89-109-144(110-90-130)184-120-66-60-54-48-42-36-30-24-18-12-6/h67-114,121-122,191-192H,7-66,115-120H2,1-6H3/b171-121+,172-122+
InChIKeyJJBPMIYSNMIBCO-LTYWWDOLSA-N
MW2613.66 g/mol
LogP52.41
Rot. Bonds88

About 4-[6-[4-[[4-[2-[4-[[4-[4,8-bis(4-dodecoxyphenyl)-2-(4-sulfanylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]methylideneamino]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]iminomethyl]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl]benzenethiol

4-[6-[4-[[4-[2-[4-[[4-[4,8-bis(4-dodecoxyphenyl)-2-(4-sulfanylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]methylideneamino]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]iminomethyl]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl]benzenethiol (PubChem CID 102319994) has the molecular formula C170H202N8O12S2 and a molecular weight of 2613.66 g/mol. Its IUPAC name is 4-[6-[4-[[4-[2-[4-[[4-[4,8-bis(4-dodecoxyphenyl)-2-(4-sulfanylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]methylideneamino]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]iminomethyl]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl]benzenethiol.

Molecular Properties

Compound Name4-[6-[4-[[4-[2-[4-[[4-[4,8-bis(4-dodecoxyphenyl)-2-(4-sulfanylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]methylideneamino]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]iminomethyl]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl]benzenethiol
PubChem CID102319994
Molecular FormulaC170H202N8O12S2
Molecular Weight2613.66 g/mol
Exact Mass2611.49
IUPAC Name4-[6-[4-[[4-[2-[4-[[4-[4,8-bis(4-dodecoxyphenyl)-2-(4-sulfanylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]methylideneamino]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]iminomethyl]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl]benzenethiol
SMILESCCCCCCCCCCCCOc1ccc(-c2c3nc(-c4ccc(/C=N/c5ccc(-c6nc7c(-c8ccc(OCCCCCCCCCCCC)cc8)c8oc(-c9ccc(/N=C/c%10ccc(-c%11nc%12c(-c%13ccc(OCCCCCCCCCCCC)cc%13)c%13oc(-c%14ccc(S)cc%14)nc%13c(-c%13ccc(OCCCCCCCCCCCC)cc%13)c%12o%11)cc%10)cc9)nc8c(-c8ccc(OCCCCCCCCCCCC)cc8)c7o6)cc5)cc4)oc3c(-c3ccc(OCCCCCCCCCCCC)cc3)c3nc(-c4ccc(S)cc4)oc23)cc1
InChIInChI=1S/C170H202N8O12S2/c1-7-13-19-25-31-37-43-49-55-61-115-179-139-99-79-125(80-100-139)147-153-159(151(157-163(147)189-169(177-157)135-91-111-145(191)112-92-135)129-87-107-143(108-88-129)183-119-65-59-53-47-41-35-29-23-17-11-5)185-165(173-153)131-71-67-123(68-72-131)121-171-137-95-75-133(76-96-137)167-175-155-149(127-83-103-141(104-84-127)181-117-63-57-51-45-39-33-27-21-15-9-3)162-156(150(161(155)187-167)128-85-105-142(106-86-128)182-118-64-58-52-46-40-34-28-22-16-10-4)176-168(188-162)134-77-97-138(98-78-134)172-122-124-69-73-132(74-70-124)166-174-154-148(126-81-101-140(102-82-126)180-116-62-56-50-44-38-32-26-20-14-8-2)164-158(178-170(190-164)136-93-113-146(192)114-94-136)152(160(154)186-166)130-89-109-144(110-90-130)184-120-66-60-54-48-42-36-30-24-18-12-6/h67-114,121-122,191-192H,7-66,115-120H2,1-6H3/b171-121+,172-122+
InChIKeyJJBPMIYSNMIBCO-LTYWWDOLSA-N
XLogP52.41
TPSA236.28 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds88
Heavy Atoms192
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002613.66
LogP ≤ 552.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[6-[4-[[4-[2-[4-[[4-[4,8-bis(4-dodecoxyphenyl)-2-(4-sulfanylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]methylideneamino]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]iminomethyl]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl]benzenethiol with MolForge

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Related Compounds

4,8-bis(4-dodecoxyphenyl)-2,6-diphenyl-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 101247000
N-(4-hexoxyphenyl)-1-[4-[(4-hexoxyphenyl)iminomethyl]phenyl]methanimine
CID 101374448
N-(4-hexoxyphenyl)-1-(4-methoxyphenyl)methanimine
CID 86094874
1-(4-ethoxyphenyl)-N-(4-hexadecoxyphenyl)methanimine
CID 102390426
1-(4-methoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 102149823
methyl 4-[4,8-bis(4-dodecoxyphenyl)-2-(4-methoxycarbonylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]benzoate
CID 102149340
1-(4-ethoxyphenyl)-N-(4-pentoxyphenyl)methanimine
CID 71354191
4-(4-heptoxyphenyl)benzenethiol
CID 70387971
4-(4-hexoxyphenyl)benzenethiol
CID 70387562
N-(4-ethylphenyl)-1-(4-hexadecoxyphenyl)methanimine
CID 2753474
1-(4-decoxyphenyl)-N-(4-ethenylphenyl)methanimine
CID 59991212
4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[[4-[2-[4-[[4-[4,8-bis(4-dodecoxyphenyl)-2-(4-sulfanylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]methylideneamino]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]iminomethyl]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl]benzenethiol?
The IUPAC name of 4-[6-[4-[[4-[2-[4-[[4-[4,8-bis(4-dodecoxyphenyl)-2-(4-sulfanylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]methylideneamino]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]iminomethyl]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl]benzenethiol (CID 102319994) is 4-[6-[4-[[4-[2-[4-[[4-[4,8-bis(4-dodecoxyphenyl)-2-(4-sulfanylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]methylideneamino]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]iminomethyl]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl]benzenethiol.
What is the SMILES notation for 4-[6-[4-[[4-[2-[4-[[4-[4,8-bis(4-dodecoxyphenyl)-2-(4-sulfanylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]methylideneamino]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]iminomethyl]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl]benzenethiol?
The canonical SMILES for 4-[6-[4-[[4-[2-[4-[[4-[4,8-bis(4-dodecoxyphenyl)-2-(4-sulfanylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]methylideneamino]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]iminomethyl]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl]benzenethiol is CCCCCCCCCCCCOc1ccc(-c2c3nc(-c4ccc(/C=N/c5ccc(-c6nc7c(-c8ccc(OCCCCCCCCCCCC)cc8)c8oc(-c9ccc(/N=C/c%10ccc(-c%11nc%12c(-c%13ccc(OCCCCCCCCCCCC)cc%13)c%13oc(-c%14ccc(S)cc%14)nc%13c(-c%13ccc(OCCCCCCCCCCCC)cc%13)c%12o%11)cc%10)cc9)nc8c(-c8ccc(OCCCCCCCCCCCC)cc8)c7o6)cc5)cc4)oc3c(-c3ccc(OCCCCCCCCCCCC)cc3)c3nc(-c4ccc(S)cc4)oc23)cc1.
What is the InChIKey of 4-[6-[4-[[4-[2-[4-[[4-[4,8-bis(4-dodecoxyphenyl)-2-(4-sulfanylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]methylideneamino]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]iminomethyl]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl]benzenethiol?
The InChIKey is JJBPMIYSNMIBCO-LTYWWDOLSA-N. The full InChI is InChI=1S/C170H202N8O12S2/c1-7-13-19-25-31-37-43-49-55-61-115-179-139-99-79-125(80-100-139)147-153-159(151(157-163(147)189-169(177-157)135-91-111-145(191)112-92-135)129-87-107-143(108-88-129)183-119-65-59-53-47-41-35-29-23-17-11-5)185-165(173-153)131-71-67-123(68-72-131)121-171-137-95-75-133(76-96-137)167-175-155-149(127-83-103-141(104-84-127)181-117-63-57-51-45-39-33-27-21-15-9-3)162-156(150(161(155)187-167)128-85-105-142(106-86-128)182-118-64-58-52-46-40-34-28-22-16-10-4)176-168(188-162)134-77-97-138(98-78-134)172-122-124-69-73-132(74-70-124)166-174-154-148(126-81-101-140(102-82-126)180-116-62-56-50-44-38-32-26-20-14-8-2)164-158(178-170(190-164)136-93-113-146(192)114-94-136)152(160(154)186-166)130-89-109-144(110-90-130)184-120-66-60-54-48-42-36-30-24-18-12-6/h67-114,121-122,191-192H,7-66,115-120H2,1-6H3/b171-121+,172-122+.
What are the key properties of 4-[6-[4-[[4-[2-[4-[[4-[4,8-bis(4-dodecoxyphenyl)-2-(4-sulfanylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]methylideneamino]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]iminomethyl]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl]benzenethiol?
4-[6-[4-[[4-[2-[4-[[4-[4,8-bis(4-dodecoxyphenyl)-2-(4-sulfanylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]methylideneamino]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]iminomethyl]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl]benzenethiol has a molecular weight of 2613.66 g/mol, XLogP of 52.41, 88 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[[4-[2-[4-[[4-[4,8-bis(4-dodecoxyphenyl)-2-(4-sulfanylphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]methylideneamino]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-6-yl]phenyl]iminomethyl]phenyl]-4,8-bis(4-dodecoxyphenyl)-[1,3]oxazolo[5,4-f][1,3]benzoxazol-2-yl]benzenethiol is sourced from PubChem (CID 102319994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).