7-(2-octyldodecyl)-18-[4-[tris[4-[18-(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]methyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C201H212N8O16 — CID 122224467

IUPAC7-(2-octyldodecyl)-18-[4-[tris[4-[18-(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]methyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(C(c2ccc(N3C(=O)c4ccc6c7ccc8c9c(ccc(c%10ccc(c4c6%10)C3=O)c97)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C8=O)cc2)(c2ccc(N3C(=O)c4ccc6c7ccc8c9c(ccc(c%10ccc(c4c6%10)C3=O)c97)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C8=O)cc2)c2ccc(N3C(=O)c4ccc6c7ccc8c9c(ccc(c%10ccc(c4c6%10)C3=O)c97)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C8=O)cc2)cc1)C5=O
InChIInChI=1S/C201H212N8O16/c1-9-17-25-33-41-45-53-61-69-125(65-57-49-37-29-21-13-5)121-202-185(210)153-105-89-137-145-97-113-161-181-162(114-98-146(173(145)181)138-90-106-154(186(202)211)177(153)169(137)138)194(219)206(193(161)218)133-81-73-129(74-82-133)201(130-75-83-134(84-76-130)207-195(220)163-115-99-147-139-91-107-155-178-156(108-92-140(170(139)178)148-100-116-164(196(207)221)182(163)174(147)148)188(213)203(187(155)212)122-126(66-58-50-38-30-22-14-6)70-62-54-46-42-34-26-18-10-2,131-77-85-135(86-78-131)208-197(222)165-117-101-149-141-93-109-157-179-158(110-94-142(171(141)179)150-102-118-166(198(208)223)183(165)175(149)150)190(215)204(189(157)214)123-127(67-59-51-39-31-23-15-7)71-63-55-47-43-35-27-19-11-3)132-79-87-136(88-80-132)209-199(224)167-119-103-151-143-95-111-159-180-160(112-96-144(172(143)180)152-104-120-168(200(209)225)184(167)176(151)152)192(217)205(191(159)216)124-128(68-60-52-40-32-24-16-8)72-64-56-48-44-36-28-20-12-4/h73-120,125-128H,9-72,121-124H2,1-8H3
InChIKeyKSRYZMRGNYROBA-UHFFFAOYSA-N
MW2995.95 g/mol
LogP51.45
Rot. Bonds80

About 7-(2-octyldodecyl)-18-[4-[tris[4-[18-(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]methyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

7-(2-octyldodecyl)-18-[4-[tris[4-[18-(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]methyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 122224467) has the molecular formula C201H212N8O16 and a molecular weight of 2995.95 g/mol. Its IUPAC name is 7-(2-octyldodecyl)-18-[4-[tris[4-[18-(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]methyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

Compound Name7-(2-octyldodecyl)-18-[4-[tris[4-[18-(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]methyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
PubChem CID122224467
Molecular FormulaC201H212N8O16
Molecular Weight2995.95 g/mol
Exact Mass2993.60
IUPAC Name7-(2-octyldodecyl)-18-[4-[tris[4-[18-(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]methyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
SMILESCCCCCCCCCCC(CCCCCCCC)CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(C(c2ccc(N3C(=O)c4ccc6c7ccc8c9c(ccc(c%10ccc(c4c6%10)C3=O)c97)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C8=O)cc2)(c2ccc(N3C(=O)c4ccc6c7ccc8c9c(ccc(c%10ccc(c4c6%10)C3=O)c97)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C8=O)cc2)c2ccc(N3C(=O)c4ccc6c7ccc8c9c(ccc(c%10ccc(c4c6%10)C3=O)c97)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C8=O)cc2)cc1)C5=O
InChIInChI=1S/C201H212N8O16/c1-9-17-25-33-41-45-53-61-69-125(65-57-49-37-29-21-13-5)121-202-185(210)153-105-89-137-145-97-113-161-181-162(114-98-146(173(145)181)138-90-106-154(186(202)211)177(153)169(137)138)194(219)206(193(161)218)133-81-73-129(74-82-133)201(130-75-83-134(84-76-130)207-195(220)163-115-99-147-139-91-107-155-178-156(108-92-140(170(139)178)148-100-116-164(196(207)221)182(163)174(147)148)188(213)203(187(155)212)122-126(66-58-50-38-30-22-14-6)70-62-54-46-42-34-26-18-10-2,131-77-85-135(86-78-131)208-197(222)165-117-101-149-141-93-109-157-179-158(110-94-142(171(141)179)150-102-118-166(198(208)223)183(165)175(149)150)190(215)204(189(157)214)123-127(67-59-51-39-31-23-15-7)71-63-55-47-43-35-27-19-11-3)132-79-87-136(88-80-132)209-199(224)167-119-103-151-143-95-111-159-180-160(112-96-144(172(143)180)152-104-120-168(200(209)225)184(167)176(151)152)192(217)205(191(159)216)124-128(68-60-52-40-32-24-16-8)72-64-56-48-44-36-28-20-12-4/h73-120,125-128H,9-72,121-124H2,1-8H3
InChIKeyKSRYZMRGNYROBA-UHFFFAOYSA-N
XLogP51.45
TPSA299.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds80
Heavy Atoms225
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002995.95
LogP ≤ 551.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 7-(2-octyldodecyl)-18-[4-[tris[4-[18-(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]methyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-octyldodecyl)-18-[4-[tris[4-[18-(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]methyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The IUPAC name of 7-(2-octyldodecyl)-18-[4-[tris[4-[18-(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]methyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 122224467) is 7-(2-octyldodecyl)-18-[4-[tris[4-[18-(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]methyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.
What is the SMILES notation for 7-(2-octyldodecyl)-18-[4-[tris[4-[18-(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]methyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The canonical SMILES for 7-(2-octyldodecyl)-18-[4-[tris[4-[18-(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]methyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CCCCCCCCCCC(CCCCCCCC)CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(c1ccc(C(c2ccc(N3C(=O)c4ccc6c7ccc8c9c(ccc(c%10ccc(c4c6%10)C3=O)c97)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C8=O)cc2)(c2ccc(N3C(=O)c4ccc6c7ccc8c9c(ccc(c%10ccc(c4c6%10)C3=O)c97)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C8=O)cc2)c2ccc(N3C(=O)c4ccc6c7ccc8c9c(ccc(c%10ccc(c4c6%10)C3=O)c97)C(=O)N(CC(CCCCCCCC)CCCCCCCCCC)C8=O)cc2)cc1)C5=O.
What is the InChIKey of 7-(2-octyldodecyl)-18-[4-[tris[4-[18-(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]methyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
The InChIKey is KSRYZMRGNYROBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C201H212N8O16/c1-9-17-25-33-41-45-53-61-69-125(65-57-49-37-29-21-13-5)121-202-185(210)153-105-89-137-145-97-113-161-181-162(114-98-146(173(145)181)138-90-106-154(186(202)211)177(153)169(137)138)194(219)206(193(161)218)133-81-73-129(74-82-133)201(130-75-83-134(84-76-130)207-195(220)163-115-99-147-139-91-107-155-178-156(108-92-140(170(139)178)148-100-116-164(196(207)221)182(163)174(147)148)188(213)203(187(155)212)122-126(66-58-50-38-30-22-14-6)70-62-54-46-42-34-26-18-10-2,131-77-85-135(86-78-131)208-197(222)165-117-101-149-141-93-109-157-179-158(110-94-142(171(141)179)150-102-118-166(198(208)223)183(165)175(149)150)190(215)204(189(157)214)123-127(67-59-51-39-31-23-15-7)71-63-55-47-43-35-27-19-11-3)132-79-87-136(88-80-132)209-199(224)167-119-103-151-143-95-111-159-180-160(112-96-144(172(143)180)152-104-120-168(200(209)225)184(167)176(151)152)192(217)205(191(159)216)124-128(68-60-52-40-32-24-16-8)72-64-56-48-44-36-28-20-12-4/h73-120,125-128H,9-72,121-124H2,1-8H3.
What are the key properties of 7-(2-octyldodecyl)-18-[4-[tris[4-[18-(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]methyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?
7-(2-octyldodecyl)-18-[4-[tris[4-[18-(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]methyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 2995.95 g/mol, XLogP of 51.45, 80 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-octyldodecyl)-18-[4-[tris[4-[18-(2-octyldodecyl)-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl]phenyl]methyl]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 122224467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).