7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene

C150H216O9 — CID 177392539

IUPAC7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene
SMILESCC(C)CCCC(C)CCOc1cc2c3ccc4ccc5ccc6c(cc(ccc7cc8c9cc(ccc%10ccc%11ccc(c(c3)c%11c%10)c2c(OCCC(C)CCCC(C)C)c1OCCC(C)CCCC(C)C)ccc9ccc8c1c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)cc71)c1cc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c16)c5c4
InChIInChI=1S/C150H216O9/c1-100(2)37-28-46-109(19)73-82-151-139-97-133-124-64-60-120-59-63-123-69-72-129-138(132(123)93-120)96-126(135-99-141(153-84-75-111(21)48-30-39-102(5)6)147(156-87-78-114(24)51-33-42-105(11)12)150(144(129)135)159-90-81-117(27)54-36-45-108(17)18)66-65-125-95-137-128(143-134(125)98-140(152-83-74-110(20)47-29-38-101(3)4)146(155-86-77-113(23)50-32-41-104(9)10)149(143)158-89-80-116(26)53-35-44-107(15)16)71-68-122-62-58-119(92-131(122)137)56-55-118-57-61-121-67-70-127(136(94-124)130(121)91-118)142(133)148(157-88-79-115(25)52-34-43-106(13)14)145(139)154-85-76-112(22)49-31-40-103(7)8/h55-72,91-117H,28-54,73-90H2,1-27H3/b56-55+,64-60+,66-65+,118-55+,119-56-,120-60+,124-64+,125-65+,126-66-
InChIKeyWGXHXNAPBPNOFV-TXIGCEEPSA-N
MW2163.37 g/mol
LogP46.29
Rot. Bonds72

About 7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene

7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene (PubChem CID 177392539) has the molecular formula C150H216O9 and a molecular weight of 2163.37 g/mol. Its IUPAC name is 7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene.

Molecular Properties

Compound Name7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene
PubChem CID177392539
Molecular FormulaC150H216O9
Molecular Weight2163.37 g/mol
Exact Mass2161.64
IUPAC Name7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene
SMILESCC(C)CCCC(C)CCOc1cc2c3ccc4ccc5ccc6c(cc(ccc7cc8c9cc(ccc%10ccc%11ccc(c(c3)c%11c%10)c2c(OCCC(C)CCCC(C)C)c1OCCC(C)CCCC(C)C)ccc9ccc8c1c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)cc71)c1cc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c16)c5c4
InChIInChI=1S/C150H216O9/c1-100(2)37-28-46-109(19)73-82-151-139-97-133-124-64-60-120-59-63-123-69-72-129-138(132(123)93-120)96-126(135-99-141(153-84-75-111(21)48-30-39-102(5)6)147(156-87-78-114(24)51-33-42-105(11)12)150(144(129)135)159-90-81-117(27)54-36-45-108(17)18)66-65-125-95-137-128(143-134(125)98-140(152-83-74-110(20)47-29-38-101(3)4)146(155-86-77-113(23)50-32-41-104(9)10)149(143)158-89-80-116(26)53-35-44-107(15)16)71-68-122-62-58-119(92-131(122)137)56-55-118-57-61-121-67-70-127(136(94-124)130(121)91-118)142(133)148(157-88-79-115(25)52-34-43-106(13)14)145(139)154-85-76-112(22)49-31-40-103(7)8/h55-72,91-117H,28-54,73-90H2,1-27H3/b56-55+,64-60+,66-65+,118-55+,119-56-,120-60+,124-64+,125-65+,126-66-
InChIKeyWGXHXNAPBPNOFV-TXIGCEEPSA-N
XLogP46.29
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds72
Heavy Atoms159
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002163.37
LogP ≤ 546.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
3,4,5-tris(3,7-dimethyloctoxy)aniline
CID 72799399
6,17,21,32-tetrakis(3,7-dimethyloctoxy)-13,28-dimethoxydecacyclo[18.14.2.02,19.03,16.04,9.05,34.010,15.024,36.025,30.031,35]hexatriaconta-1(35),2,4(9),5,7,10(15),11,13,16,18,20,22,24(36),25(30),26,28,31,33-octadecaene
CID 122375764
7,18-bis[[3,4,5-tris(3,7-dimethyloctoxy)phenyl]methyl]-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 101043451
10,13-bis(5-bromothiophen-2-yl)-1,2,7,8-tetrakis(3,7-dimethyloctoxy)phenanthro[9,10-b]quinoxaline
CID 132539956
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline
CID 22974817
N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide
CID 74975190
2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione
CID 91971416
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile
CID 5060018

Frequently Asked Questions

What is the IUPAC name of 7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene?
The IUPAC name of 7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene (CID 177392539) is 7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene.
What is the SMILES notation for 7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene?
The canonical SMILES for 7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene is CC(C)CCCC(C)CCOc1cc2c3ccc4ccc5ccc6c(cc(ccc7cc8c9cc(ccc%10ccc%11ccc(c(c3)c%11c%10)c2c(OCCC(C)CCCC(C)C)c1OCCC(C)CCCC(C)C)ccc9ccc8c1c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)cc71)c1cc(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c(OCCC(C)CCCC(C)C)c16)c5c4.
What is the InChIKey of 7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene?
The InChIKey is WGXHXNAPBPNOFV-TXIGCEEPSA-N. The full InChI is InChI=1S/C150H216O9/c1-100(2)37-28-46-109(19)73-82-151-139-97-133-124-64-60-120-59-63-123-69-72-129-138(132(123)93-120)96-126(135-99-141(153-84-75-111(21)48-30-39-102(5)6)147(156-87-78-114(24)51-33-42-105(11)12)150(144(129)135)159-90-81-117(27)54-36-45-108(17)18)66-65-125-95-137-128(143-134(125)98-140(152-83-74-110(20)47-29-38-101(3)4)146(155-86-77-113(23)50-32-41-104(9)10)149(143)158-89-80-116(26)53-35-44-107(15)16)71-68-122-62-58-119(92-131(122)137)56-55-118-57-61-121-67-70-127(136(94-124)130(121)91-118)142(133)148(157-88-79-115(25)52-34-43-106(13)14)145(139)154-85-76-112(22)49-31-40-103(7)8/h55-72,91-117H,28-54,73-90H2,1-27H3/b56-55+,64-60+,66-65+,118-55+,119-56-,120-60+,124-64+,125-65+,126-66-.
What are the key properties of 7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene?
7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene has a molecular weight of 2163.37 g/mol, XLogP of 46.29, 72 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene is sourced from PubChem (CID 177392539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).