20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione

C100H101NO7S — CID 59831080

IUPAC20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2ccc3c(N4c5ccccc5Sc5ccccc54)cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c4c5ccc6c7c(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)cc8c9c(cc(Oc%10ccc(C(C)(C)CC(C)(C)C)cc%10)c(c%10ccc(c2c34)c5c%106)c97)C(=O)OC8=O)cc1
InChIInChI=1S/C100H101NO7S/c1-93(2,3)54-97(13,14)58-29-37-62(38-30-58)104-76-50-49-66-75(101-73-25-21-23-27-80(73)109-81-28-24-22-26-74(81)101)53-79(107-65-43-35-61(36-44-65)100(19,20)57-96(10,11)12)86-68-46-48-70-83-69(47-45-67(82(68)83)85(76)89(66)86)87-77(105-63-39-31-59(32-40-63)98(15,16)55-94(4,5)6)51-71-84-72(92(103)108-91(71)102)52-78(88(70)90(84)87)106-64-41-33-60(34-42-64)99(17,18)56-95(7,8)9/h21-53H,54-57H2,1-20H3
InChIKeyOGEHVJBHYDBAPO-UHFFFAOYSA-N
MW1460.97 g/mol
LogP29.90
Rot. Bonds17

About 20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione

20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione (PubChem CID 59831080) has the molecular formula C100H101NO7S and a molecular weight of 1460.97 g/mol. Its IUPAC name is 20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione.

Molecular Properties

Compound Name20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione
PubChem CID59831080
Molecular FormulaC100H101NO7S
Molecular Weight1460.97 g/mol
Exact Mass1459.73
IUPAC Name20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione
SMILESCC(C)(C)CC(C)(C)c1ccc(Oc2ccc3c(N4c5ccccc5Sc5ccccc54)cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c4c5ccc6c7c(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)cc8c9c(cc(Oc%10ccc(C(C)(C)CC(C)(C)C)cc%10)c(c%10ccc(c2c34)c5c%106)c97)C(=O)OC8=O)cc1
InChIInChI=1S/C100H101NO7S/c1-93(2,3)54-97(13,14)58-29-37-62(38-30-58)104-76-50-49-66-75(101-73-25-21-23-27-80(73)109-81-28-24-22-26-74(81)101)53-79(107-65-43-35-61(36-44-65)100(19,20)57-96(10,11)12)86-68-46-48-70-83-69(47-45-67(82(68)83)85(76)89(66)86)87-77(105-63-39-31-59(32-40-63)98(15,16)55-94(4,5)6)51-71-84-72(92(103)108-91(71)102)52-78(88(70)90(84)87)106-64-41-33-60(34-42-64)99(17,18)56-95(7,8)9/h21-53H,54-57H2,1-20H3
InChIKeyOGEHVJBHYDBAPO-UHFFFAOYSA-N
XLogP29.90
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms109
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001460.97
LogP ≤ 529.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione?
The IUPAC name of 20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione (CID 59831080) is 20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione.
What is the SMILES notation for 20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione?
The canonical SMILES for 20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione is CC(C)(C)CC(C)(C)c1ccc(Oc2ccc3c(N4c5ccccc5Sc5ccccc54)cc(Oc4ccc(C(C)(C)CC(C)(C)C)cc4)c4c5ccc6c7c(Oc8ccc(C(C)(C)CC(C)(C)C)cc8)cc8c9c(cc(Oc%10ccc(C(C)(C)CC(C)(C)C)cc%10)c(c%10ccc(c2c34)c5c%106)c97)C(=O)OC8=O)cc1.
What is the InChIKey of 20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione?
The InChIKey is OGEHVJBHYDBAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H101NO7S/c1-93(2,3)54-97(13,14)58-29-37-62(38-30-58)104-76-50-49-66-75(101-73-25-21-23-27-80(73)109-81-28-24-22-26-74(81)101)53-79(107-65-43-35-61(36-44-65)100(19,20)57-96(10,11)12)86-68-46-48-70-83-69(47-45-67(82(68)83)85(76)89(66)86)87-77(105-63-39-31-59(32-40-63)98(15,16)55-94(4,5)6)51-71-84-72(92(103)108-91(71)102)52-78(88(70)90(84)87)106-64-41-33-60(34-42-64)99(17,18)56-95(7,8)9/h21-53H,54-57H2,1-20H3.
What are the key properties of 20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione?
20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione has a molecular weight of 1460.97 g/mol, XLogP of 29.90, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-phenothiazin-10-yl-11,18,24,33-tetrakis[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-7-oxanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2(33),3,5(32),9,11,13,15,17,19,21(31),22,24,26(30),27-pentadecaene-6,8-dione is sourced from PubChem (CID 59831080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).