(2Z,8R,13S,18E)-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6(15),9,11,16,18,20,22(31),25,27-dodecaene-7,14,23,30-tetrone;tri(propan-2-yl)-[2-[(2Z,18E)-14,23,30-tris[2-tri(propan-2-yl)silylethynyl]-7-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaenyl]ethynyl]silane

C108H120O4Si4 — CID 159755275

IUPAC(2Z,8R,13S,18E)-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6(15),9,11,16,18,20,22(31),25,27-dodecaene-7,14,23,30-tetrone;tri(propan-2-yl)-[2-[(2Z,18E)-14,23,30-tris[2-tri(propan-2-yl)silylethynyl]-7-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaenyl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3c(cc12)/C=C\c1cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4ccccc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc1/C=C\3)(C(C)C)C(C)C.O=C1c2cc3c(cc2C(=O)C2C=CC=CC12)/C=C\c1cc2c(cc1/C=C\3)C(=O)[C@H]1C=CC=C[C@H]1C2=O
InChIInChI=1S/C76H100Si4.C32H20O4/c1-49(2)77(50(3)4,51(5)6)41-37-69-65-29-25-26-30-66(65)70(38-42-78(52(7)8,53(9)10)54(11)12)74-46-62-35-36-64-48-76-72(40-44-80(58(19)20,59(21)22)60(23)24)68-32-28-27-31-67(68)71(39-43-79(55(13)14,56(15)16)57(17)18)75(76)47-63(64)34-33-61(62)45-73(69)74;33-29-21-5-1-2-6-22(21)30(34)26-14-18-11-12-20-16-28-27(15-19(20)10-9-17(18)13-25(26)29)31(35)23-7-3-4-8-24(23)32(28)36/h25-36,45-60H,1-24H3;1-16,21-24H/b34-33-,36-35-,61-33-,62-35-,63-34-,64-36-;10-9-,12-11-,17-9-,18-11-,19-10-,20-12-/t;21-,22+,23?,24?
InChIKeyNEEGVCBSPVTKNO-CHIVKGTBSA-N
MW1594.49 g/mol
LogP29.05
Rot. Bonds12

About (2Z,8R,13S,18E)-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6(15),9,11,16,18,20,22(31),25,27-dodecaene-7,14,23,30-tetrone;tri(propan-2-yl)-[2-[(2Z,18E)-14,23,30-tris[2-tri(propan-2-yl)silylethynyl]-7-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaenyl]ethynyl]silane

(2Z,8R,13S,18E)-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6(15),9,11,16,18,20,22(31),25,27-dodecaene-7,14,23,30-tetrone;tri(propan-2-yl)-[2-[(2Z,18E)-14,23,30-tris[2-tri(propan-2-yl)silylethynyl]-7-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaenyl]ethynyl]silane (PubChem CID 159755275) has the molecular formula C108H120O4Si4 and a molecular weight of 1594.49 g/mol. Its IUPAC name is (2Z,8R,13S,18E)-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6(15),9,11,16,18,20,22(31),25,27-dodecaene-7,14,23,30-tetrone;tri(propan-2-yl)-[2-[(2Z,18E)-14,23,30-tris[2-tri(propan-2-yl)silylethynyl]-7-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaenyl]ethynyl]silane.

Molecular Properties

Compound Name(2Z,8R,13S,18E)-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6(15),9,11,16,18,20,22(31),25,27-dodecaene-7,14,23,30-tetrone;tri(propan-2-yl)-[2-[(2Z,18E)-14,23,30-tris[2-tri(propan-2-yl)silylethynyl]-7-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaenyl]ethynyl]silane
PubChem CID159755275
Molecular FormulaC108H120O4Si4
Molecular Weight1594.49 g/mol
Exact Mass1592.83
IUPAC Name(2Z,8R,13S,18E)-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6(15),9,11,16,18,20,22(31),25,27-dodecaene-7,14,23,30-tetrone;tri(propan-2-yl)-[2-[(2Z,18E)-14,23,30-tris[2-tri(propan-2-yl)silylethynyl]-7-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaenyl]ethynyl]silane
SMILESCC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3c(cc12)/C=C\c1cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4ccccc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc1/C=C\3)(C(C)C)C(C)C.O=C1c2cc3c(cc2C(=O)C2C=CC=CC12)/C=C\c1cc2c(cc1/C=C\3)C(=O)[C@H]1C=CC=C[C@H]1C2=O
InChIInChI=1S/C76H100Si4.C32H20O4/c1-49(2)77(50(3)4,51(5)6)41-37-69-65-29-25-26-30-66(65)70(38-42-78(52(7)8,53(9)10)54(11)12)74-46-62-35-36-64-48-76-72(40-44-80(58(19)20,59(21)22)60(23)24)68-32-28-27-31-67(68)71(39-43-79(55(13)14,56(15)16)57(17)18)75(76)47-63(64)34-33-61(62)45-73(69)74;33-29-21-5-1-2-6-22(21)30(34)26-14-18-11-12-20-16-28-27(15-19(20)10-9-17(18)13-25(26)29)31(35)23-7-3-4-8-24(23)32(28)36/h25-36,45-60H,1-24H3;1-16,21-24H/b34-33-,36-35-,61-33-,62-35-,63-34-,64-36-;10-9-,12-11-,17-9-,18-11-,19-10-,20-12-/t;21-,22+,23?,24?
InChIKeyNEEGVCBSPVTKNO-CHIVKGTBSA-N
XLogP29.05
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001594.49
LogP ≤ 529.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2Z,8R,13S,18E)-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6(15),9,11,16,18,20,22(31),25,27-dodecaene-7,14,23,30-tetrone;tri(propan-2-yl)-[2-[(2Z,18E)-14,23,30-tris[2-tri(propan-2-yl)silylethynyl]-7-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaenyl]ethynyl]silane with MolForge

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Related Compounds

tri(propan-2-yl)-[2-[(2Z,26Z)-20,33,44-tris[2-tri(propan-2-yl)silylethynyl]-9-undecacyclo[26.20.0.04,25.06,23.08,21.010,19.012,17.030,47.032,45.034,43.036,41]octatetraconta-1(48),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46-tetracosaenyl]ethynyl]silane
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1,4-bis[2-tri(propan-2-yl)silylethynyl]naphthalene-2,3-diamine
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2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
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tri(propan-2-yl)-[2-[1,2,3,4-tetrachloro-6-[2-tri(propan-2-yl)silylethynyl]benzo[b]phenazin-11-yl]ethynyl]silane
CID 46897883
8-bromotetracene-5,12-dione;2-[8-bromo-12-[2-tri(propan-2-yl)silylethynyl]tetracen-5-yl]ethynyl-tri(propan-2-yl)silane;ethynyl-tri(propan-2-yl)silane
CID 159667470
7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone
CID 177390106
trimethoxy-[2-[13-(2-trimethoxysilylethynyl)pentacen-6-yl]ethynyl]silane;tri(propan-2-yl)-[2-[13-[2-tri(propan-2-yl)silylethynyl]pentacen-6-yl]ethynyl]silane
CID 87137313
tri(propan-2-yl)-[2-[22-[2-tri(propan-2-yl)silylethynyl]-7-octacyclo[21.7.1.18,12.02,21.04,19.06,17.027,31.016,32]dotriaconta-1(30),2,4,6,8,10,12(32),13,15,17,19,21,23,25,27(31),28-hexadecaenyl]ethynyl]silane
CID 102345338
but-3-en-2-yl-[2-[13-[2-[but-3-en-2-yl-di(propan-2-yl)silyl]ethynyl]pentacen-6-yl]ethynyl]-di(propan-2-yl)silane
CID 58202764
2-[13-(4-naphthalen-1-ylphenyl)pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102336484

Frequently Asked Questions

What is the IUPAC name of (2Z,8R,13S,18E)-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6(15),9,11,16,18,20,22(31),25,27-dodecaene-7,14,23,30-tetrone;tri(propan-2-yl)-[2-[(2Z,18E)-14,23,30-tris[2-tri(propan-2-yl)silylethynyl]-7-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaenyl]ethynyl]silane?
The IUPAC name of (2Z,8R,13S,18E)-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6(15),9,11,16,18,20,22(31),25,27-dodecaene-7,14,23,30-tetrone;tri(propan-2-yl)-[2-[(2Z,18E)-14,23,30-tris[2-tri(propan-2-yl)silylethynyl]-7-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaenyl]ethynyl]silane (CID 159755275) is (2Z,8R,13S,18E)-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6(15),9,11,16,18,20,22(31),25,27-dodecaene-7,14,23,30-tetrone;tri(propan-2-yl)-[2-[(2Z,18E)-14,23,30-tris[2-tri(propan-2-yl)silylethynyl]-7-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaenyl]ethynyl]silane.
What is the SMILES notation for (2Z,8R,13S,18E)-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6(15),9,11,16,18,20,22(31),25,27-dodecaene-7,14,23,30-tetrone;tri(propan-2-yl)-[2-[(2Z,18E)-14,23,30-tris[2-tri(propan-2-yl)silylethynyl]-7-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaenyl]ethynyl]silane?
The canonical SMILES for (2Z,8R,13S,18E)-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6(15),9,11,16,18,20,22(31),25,27-dodecaene-7,14,23,30-tetrone;tri(propan-2-yl)-[2-[(2Z,18E)-14,23,30-tris[2-tri(propan-2-yl)silylethynyl]-7-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaenyl]ethynyl]silane is CC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc3c(cc12)/C=C\c1cc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c4ccccc4c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc1/C=C\3)(C(C)C)C(C)C.O=C1c2cc3c(cc2C(=O)C2C=CC=CC12)/C=C\c1cc2c(cc1/C=C\3)C(=O)[C@H]1C=CC=C[C@H]1C2=O.
What is the InChIKey of (2Z,8R,13S,18E)-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6(15),9,11,16,18,20,22(31),25,27-dodecaene-7,14,23,30-tetrone;tri(propan-2-yl)-[2-[(2Z,18E)-14,23,30-tris[2-tri(propan-2-yl)silylethynyl]-7-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaenyl]ethynyl]silane?
The InChIKey is NEEGVCBSPVTKNO-CHIVKGTBSA-N. The full InChI is InChI=1S/C76H100Si4.C32H20O4/c1-49(2)77(50(3)4,51(5)6)41-37-69-65-29-25-26-30-66(65)70(38-42-78(52(7)8,53(9)10)54(11)12)74-46-62-35-36-64-48-76-72(40-44-80(58(19)20,59(21)22)60(23)24)68-32-28-27-31-67(68)71(39-43-79(55(13)14,56(15)16)57(17)18)75(76)47-63(64)34-33-61(62)45-73(69)74;33-29-21-5-1-2-6-22(21)30(34)26-14-18-11-12-20-16-28-27(15-19(20)10-9-17(18)13-25(26)29)31(35)23-7-3-4-8-24(23)32(28)36/h25-36,45-60H,1-24H3;1-16,21-24H/b34-33-,36-35-,61-33-,62-35-,63-34-,64-36-;10-9-,12-11-,17-9-,18-11-,19-10-,20-12-/t;21-,22+,23?,24?.
What are the key properties of (2Z,8R,13S,18E)-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6(15),9,11,16,18,20,22(31),25,27-dodecaene-7,14,23,30-tetrone;tri(propan-2-yl)-[2-[(2Z,18E)-14,23,30-tris[2-tri(propan-2-yl)silylethynyl]-7-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaenyl]ethynyl]silane?
(2Z,8R,13S,18E)-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6(15),9,11,16,18,20,22(31),25,27-dodecaene-7,14,23,30-tetrone;tri(propan-2-yl)-[2-[(2Z,18E)-14,23,30-tris[2-tri(propan-2-yl)silylethynyl]-7-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaenyl]ethynyl]silane has a molecular weight of 1594.49 g/mol, XLogP of 29.05, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,8R,13S,18E)-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6(15),9,11,16,18,20,22(31),25,27-dodecaene-7,14,23,30-tetrone;tri(propan-2-yl)-[2-[(2Z,18E)-14,23,30-tris[2-tri(propan-2-yl)silylethynyl]-7-heptacyclo[18.12.0.04,17.06,15.08,13.022,31.024,29]dotriaconta-1(32),2,4,6,8,10,12,14,16,18,20,22,24,26,28,30-hexadecaenyl]ethynyl]silane is sourced from PubChem (CID 159755275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).