10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine

C220H230N12S8 — CID 102590042

IUPAC10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine
SMILESCCCCCCCCN1c2ccccc2Sc2cc(/C=C/c3ccc4c(c3)Sc3cc(/C=C/c5ccc(-c6c7nc(c(-c8ccc(/C=C/c9ccc%10c(c9)Sc9cc(/C=C/c%11ccc%12c(c%11)Sc%11ccccc%11N%12CCCCCCCC)ccc9N%10CCCCCCCC)cc8)c8ccc([nH]8)c(-c8ccc(/C=C/c9ccc%10c(c9)Sc9cc(/C=C/c%11ccc%12c(c%11)Sc%11ccccc%11N%12CCCCCCCC)ccc9N%10CCCCCCCC)cc8)c8nc(c(-c9ccc(/C=C/c%10ccc%11c(c%10)Sc%10cc(/C=C/c%12ccc%13c(c%12)Sc%12ccccc%12N%13CCCCCCCC)ccc%10N%11CCCCCCCC)cc9)c9ccc6[nH]9)C=C8)C=C7)cc5)ccc3N4CCCCCCCC)ccc21
InChIInChI=1S/C220H230N12S8/c1-9-17-25-33-41-57-137-225-185-65-49-53-69-201(185)233-205-145-165(101-125-189(205)225)81-85-169-105-133-197-213(153-169)237-209-149-161(97-129-193(209)229(197)141-61-45-37-29-21-13-5)77-73-157-89-109-173(110-90-157)217-177-117-119-179(221-177)218(174-111-91-158(92-112-174)74-78-162-98-130-194-210(150-162)238-214-154-170(106-134-198(214)230(194)142-62-46-38-30-22-14-6)86-82-166-102-126-190-206(146-166)234-202-70-54-50-66-186(202)226(190)138-58-42-34-26-18-10-2)181-121-123-183(223-181)220(176-115-95-160(96-116-176)76-80-164-100-132-196-212(152-164)240-216-156-172(108-136-200(216)232(196)144-64-48-40-32-24-16-8)88-84-168-104-128-192-208(148-168)236-204-72-56-52-68-188(204)228(192)140-60-44-36-28-20-12-4)184-124-122-182(224-184)219(180-120-118-178(217)222-180)175-113-93-159(94-114-175)75-79-163-99-131-195-211(151-163)239-215-155-171(107-135-199(215)231(195)143-63-47-39-31-23-15-7)87-83-167-103-127-191-207(147-167)235-203-71-55-51-67-187(203)227(191)139-59-43-35-27-19-11-3/h49-56,65-136,145-156,221,224H,9-48,57-64,137-144H2,1-8H3/b77-73+,78-74+,79-75+,80-76+,85-81+,86-82+,87-83+,88-84+,217-177-,217-178-,218-179-,218-181-,219-180-,219-182-,220-183-,220-184-
InChIKeyAKWJZJMTQPLSLW-ORBXTLGSSA-N
MW3298.88 g/mol
LogP68.39
Rot. Bonds76

About 10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine

10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine (PubChem CID 102590042) has the molecular formula C220H230N12S8 and a molecular weight of 3298.88 g/mol. Its IUPAC name is 10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine.

Molecular Properties

Compound Name10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine
PubChem CID102590042
Molecular FormulaC220H230N12S8
Molecular Weight3298.88 g/mol
Exact Mass3295.61
IUPAC Name10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine
SMILESCCCCCCCCN1c2ccccc2Sc2cc(/C=C/c3ccc4c(c3)Sc3cc(/C=C/c5ccc(-c6c7nc(c(-c8ccc(/C=C/c9ccc%10c(c9)Sc9cc(/C=C/c%11ccc%12c(c%11)Sc%11ccccc%11N%12CCCCCCCC)ccc9N%10CCCCCCCC)cc8)c8ccc([nH]8)c(-c8ccc(/C=C/c9ccc%10c(c9)Sc9cc(/C=C/c%11ccc%12c(c%11)Sc%11ccccc%11N%12CCCCCCCC)ccc9N%10CCCCCCCC)cc8)c8nc(c(-c9ccc(/C=C/c%10ccc%11c(c%10)Sc%10cc(/C=C/c%12ccc%13c(c%12)Sc%12ccccc%12N%13CCCCCCCC)ccc%10N%11CCCCCCCC)cc9)c9ccc6[nH]9)C=C8)C=C7)cc5)ccc3N4CCCCCCCC)ccc21
InChIInChI=1S/C220H230N12S8/c1-9-17-25-33-41-57-137-225-185-65-49-53-69-201(185)233-205-145-165(101-125-189(205)225)81-85-169-105-133-197-213(153-169)237-209-149-161(97-129-193(209)229(197)141-61-45-37-29-21-13-5)77-73-157-89-109-173(110-90-157)217-177-117-119-179(221-177)218(174-111-91-158(92-112-174)74-78-162-98-130-194-210(150-162)238-214-154-170(106-134-198(214)230(194)142-62-46-38-30-22-14-6)86-82-166-102-126-190-206(146-166)234-202-70-54-50-66-186(202)226(190)138-58-42-34-26-18-10-2)181-121-123-183(223-181)220(176-115-95-160(96-116-176)76-80-164-100-132-196-212(152-164)240-216-156-172(108-136-200(216)232(196)144-64-48-40-32-24-16-8)88-84-168-104-128-192-208(148-168)236-204-72-56-52-68-188(204)228(192)140-60-44-36-28-20-12-4)184-124-122-182(224-184)219(180-120-118-178(217)222-180)175-113-93-159(94-114-175)75-79-163-99-131-195-211(151-163)239-215-155-171(107-135-199(215)231(195)143-63-47-39-31-23-15-7)87-83-167-103-127-191-207(147-167)235-203-71-55-51-67-187(203)227(191)139-59-43-35-27-19-11-3/h49-56,65-136,145-156,221,224H,9-48,57-64,137-144H2,1-8H3/b77-73+,78-74+,79-75+,80-76+,85-81+,86-82+,87-83+,88-84+,217-177-,217-178-,218-179-,218-181-,219-180-,219-182-,220-183-,220-184-
InChIKeyAKWJZJMTQPLSLW-ORBXTLGSSA-N
XLogP68.39
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds76
Heavy Atoms240
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003298.88
LogP ≤ 568.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine with MolForge

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Related Compounds

3-[(E)-2-(5-ethenylfuran-2-yl)ethenyl]-10-octylphenothiazine
CID 101498833
3-[4-[4,6-bis[4-(10-nonylphenothiazin-3-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-10-nonylphenothiazine
CID 132515128
3-[(E)-2-(6-ethenyl-10-octylphenothiazin-3-yl)ethenyl]-10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazine
CID 101433106
10-hexyl-3-[6-(10-hexylphenothiazin-3-yl)pyridazin-3-yl]phenothiazine
CID 50917885
10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis(2-pyridin-4-ylethynyl)phenyl]ethenyl]phenothiazine
CID 23624772
10-butyl-3-[2-[10,20-didecyl-15-[2-(4-methylphenyl)ethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl]phenothiazine
CID 161273736
8,14,22-trioctyl-1-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-8,14,22-triazahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 136911019
10-hexyl-3-[(E)-2-[4-[(E)-2-(10-hexylphenothiazin-3-yl)ethenyl]-2,5-bis[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]ethenyl]phenothiazine
CID 23624928
5-[4-[(E)-hex-1-enyl]phenyl]-10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin
CID 135428166
10-butylphenothiazine;propane
CID 177020956
4-[(Z)-2-(10-butylphenothiazin-3-yl)ethenyl]chromen-2-one
CID 122383323
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948

Frequently Asked Questions

What is the IUPAC name of 10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine?
The IUPAC name of 10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine (CID 102590042) is 10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine.
What is the SMILES notation for 10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine?
The canonical SMILES for 10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine is CCCCCCCCN1c2ccccc2Sc2cc(/C=C/c3ccc4c(c3)Sc3cc(/C=C/c5ccc(-c6c7nc(c(-c8ccc(/C=C/c9ccc%10c(c9)Sc9cc(/C=C/c%11ccc%12c(c%11)Sc%11ccccc%11N%12CCCCCCCC)ccc9N%10CCCCCCCC)cc8)c8ccc([nH]8)c(-c8ccc(/C=C/c9ccc%10c(c9)Sc9cc(/C=C/c%11ccc%12c(c%11)Sc%11ccccc%11N%12CCCCCCCC)ccc9N%10CCCCCCCC)cc8)c8nc(c(-c9ccc(/C=C/c%10ccc%11c(c%10)Sc%10cc(/C=C/c%12ccc%13c(c%12)Sc%12ccccc%12N%13CCCCCCCC)ccc%10N%11CCCCCCCC)cc9)c9ccc6[nH]9)C=C8)C=C7)cc5)ccc3N4CCCCCCCC)ccc21.
What is the InChIKey of 10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine?
The InChIKey is AKWJZJMTQPLSLW-ORBXTLGSSA-N. The full InChI is InChI=1S/C220H230N12S8/c1-9-17-25-33-41-57-137-225-185-65-49-53-69-201(185)233-205-145-165(101-125-189(205)225)81-85-169-105-133-197-213(153-169)237-209-149-161(97-129-193(209)229(197)141-61-45-37-29-21-13-5)77-73-157-89-109-173(110-90-157)217-177-117-119-179(221-177)218(174-111-91-158(92-112-174)74-78-162-98-130-194-210(150-162)238-214-154-170(106-134-198(214)230(194)142-62-46-38-30-22-14-6)86-82-166-102-126-190-206(146-166)234-202-70-54-50-66-186(202)226(190)138-58-42-34-26-18-10-2)181-121-123-183(223-181)220(176-115-95-160(96-116-176)76-80-164-100-132-196-212(152-164)240-216-156-172(108-136-200(216)232(196)144-64-48-40-32-24-16-8)88-84-168-104-128-192-208(148-168)236-204-72-56-52-68-188(204)228(192)140-60-44-36-28-20-12-4)184-124-122-182(224-184)219(180-120-118-178(217)222-180)175-113-93-159(94-114-175)75-79-163-99-131-195-211(151-163)239-215-155-171(107-135-199(215)231(195)143-63-47-39-31-23-15-7)87-83-167-103-127-191-207(147-167)235-203-71-55-51-67-187(203)227(191)139-59-43-35-27-19-11-3/h49-56,65-136,145-156,221,224H,9-48,57-64,137-144H2,1-8H3/b77-73+,78-74+,79-75+,80-76+,85-81+,86-82+,87-83+,88-84+,217-177-,217-178-,218-179-,218-181-,219-180-,219-182-,220-183-,220-184-.
What are the key properties of 10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine?
10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine has a molecular weight of 3298.88 g/mol, XLogP of 68.39, 76 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 10-octyl-3-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]-7-[(E)-2-[4-[10,15,20-tris[4-[(E)-2-[10-octyl-7-[(E)-2-(10-octylphenothiazin-3-yl)ethenyl]phenothiazin-3-yl]ethenyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethenyl]phenothiazine is sourced from PubChem (CID 102590042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).