9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene

C117H126 — CID 102513212

IUPAC9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cccc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c2-3)C(CCCCCC)(CCCCCC)c2ccc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc2-1
InChIInChI=1S/C117H126/c1-7-13-19-34-77-115(78-35-20-14-8-2)105-76-74-100(97-65-61-94(62-66-97)91-55-49-88(50-56-91)85-41-28-25-29-42-85)83-104(105)110-112-109(103-75-73-101(84-107(103)117(112,81-38-23-17-11-5)82-39-24-18-12-6)98-67-63-95(64-68-98)92-57-51-89(52-58-92)86-43-30-26-31-44-86)113-111(114(110)115)108-102(47-40-48-106(108)116(113,79-36-21-15-9-3)80-37-22-16-10-4)99-71-69-96(70-72-99)93-59-53-90(54-60-93)87-45-32-27-33-46-87/h25-33,40-76,83-84H,7-24,34-39,77-82H2,1-6H3
InChIKeyDHSDVULYWMYWMC-UHFFFAOYSA-N
MW1532.29 g/mol
LogP35.31
Rot. Bonds39

About 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene

9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene (PubChem CID 102513212) has the molecular formula C117H126 and a molecular weight of 1532.29 g/mol. Its IUPAC name is 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene.

Molecular Properties

Compound Name9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene
PubChem CID102513212
Molecular FormulaC117H126
Molecular Weight1532.29 g/mol
Exact Mass1530.99
IUPAC Name9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene
SMILESCCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cccc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c2-3)C(CCCCCC)(CCCCCC)c2ccc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc2-1
InChIInChI=1S/C117H126/c1-7-13-19-34-77-115(78-35-20-14-8-2)105-76-74-100(97-65-61-94(62-66-97)91-55-49-88(50-56-91)85-41-28-25-29-42-85)83-104(105)110-112-109(103-75-73-101(84-107(103)117(112,81-38-23-17-11-5)82-39-24-18-12-6)98-67-63-95(64-68-98)92-57-51-89(52-58-92)86-43-30-26-31-44-86)113-111(114(110)115)108-102(47-40-48-106(108)116(113,79-36-21-15-9-3)80-37-22-16-10-4)99-71-69-96(70-72-99)93-59-53-90(54-60-93)87-45-32-27-33-46-87/h25-33,40-76,83-84H,7-24,34-39,77-82H2,1-6H3
InChIKeyDHSDVULYWMYWMC-UHFFFAOYSA-N
XLogP35.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms117
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001532.29
LogP ≤ 535.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene with MolForge

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Related Compounds

9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-[4-(4-phenylphenyl)phenyl]phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene
CID 102513210
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
2-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-7-(4-methoxyphenyl)fluorene
CID 102433648
9,9-dihexyl-2-[4-(4-methoxyphenyl)phenyl]fluorene
CID 102433644
CID 101438381
CID 101438381
14-(9,9,18,18,27,27-hexahexyl-5-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaenyl)-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene
CID 102423543
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
2,7-bis(9,9-dihexylfluoren-2-yl)-N-phenylfluoren-9-imine
CID 102042336
3-[15,24-bis[9-ethyl-6-(9,9'-spirobi[fluorene]-2-yl)carbazol-3-yl]-9,9,18,18,27,27-hexahexyl-6-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12(17),13,15,19,21(26),22,24-dodecaenyl]-9-ethyl-6-(9,9'-spirobi[fluorene]-2-yl)carbazole
CID 122376268
8,8,17,17,26,26,38,38,47,47,56,56,68,68,77,77,86,86-octadecahexylpentacosacyclo[60.28.0.02,31.03,29.05,27.06,25.07,15.09,14.016,24.018,23.032,61.033,59.035,57.036,55.037,45.039,44.046,54.048,53.063,89.065,87.066,85.067,75.069,74.076,84.078,83]nonaconta-1,3,5(27),6,9,11,13,15,18,20,22,24,28,31,33,35(57),36,39,41,43,45,48,50,52,54,58,61,63,65(87),66,69,71,73,75,78,80,82,84,88-nonatriacontaene
CID 102210397

Frequently Asked Questions

What is the IUPAC name of 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene?
The IUPAC name of 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene (CID 102513212) is 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene.
What is the SMILES notation for 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene?
The canonical SMILES for 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene is CCCCCCC1(CCCCCC)c2cc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)ccc2-c2c1c1c(c3c2C(CCCCCC)(CCCCCC)c2cccc(-c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c2-3)C(CCCCCC)(CCCCCC)c2ccc(-c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)cc2-1.
What is the InChIKey of 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene?
The InChIKey is DHSDVULYWMYWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C117H126/c1-7-13-19-34-77-115(78-35-20-14-8-2)105-76-74-100(97-65-61-94(62-66-97)91-55-49-88(50-56-91)85-41-28-25-29-42-85)83-104(105)110-112-109(103-75-73-101(84-107(103)117(112,81-38-23-17-11-5)82-39-24-18-12-6)98-67-63-95(64-68-98)92-57-51-89(52-58-92)86-43-30-26-31-44-86)113-111(114(110)115)108-102(47-40-48-106(108)116(113,79-36-21-15-9-3)80-37-22-16-10-4)99-71-69-96(70-72-99)93-59-53-90(54-60-93)87-45-32-27-33-46-87/h25-33,40-76,83-84H,7-24,34-39,77-82H2,1-6H3.
What are the key properties of 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene?
9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene has a molecular weight of 1532.29 g/mol, XLogP of 35.31, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9,18,18,27,27-hexahexyl-4,15,23-tris[4-(4-phenylphenyl)phenyl]heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3,5,7,11(19),12(17),13,15,21(26),22,24-dodecaene is sourced from PubChem (CID 102513212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).