5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene

C102H60N6 — CID 102595866

IUPAC5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene
SMILESc1ccc(-c2c(-c3ccccc3)c3c4c(-c5ccccc5)c(-c5ccccc5)c5c6c(-c7ccccc7)c(-c7ccccc7)c7c8c(-c9ccccc9)c(-c9ccccc9)c9c%10c(-c%11ccccc%11)c(-c%11ccccc%11)c%11c%12c(-c%13ccccc%13)c(-c%13ccccc%13)c%13c2n3c2c(c(c(c(c2n45)n67)n98)n%11%10)n%13%12)cc1
InChIInChI=1S/C102H60N6/c1-13-37-61(38-14-1)73-74(62-39-15-2-16-40-62)86-88-77(65-45-21-5-22-46-65)78(66-47-23-6-24-48-66)91-92-81(69-53-29-9-30-54-69)82(70-55-31-10-32-56-70)94-96-84(72-59-35-12-36-60-72)83(71-57-33-11-34-58-71)95-93-80(68-51-27-8-28-52-68)79(67-49-25-7-26-50-67)90-89-76(64-43-19-4-20-44-64)75(63-41-17-3-18-42-63)87-85(73)103(86)97-98(104(87)89)100(106(90)93)102(108(95)96)101(107(92)94)99(97)105(88)91/h1-60H
InChIKeyDUQVAEYXKVTZET-UHFFFAOYSA-N
MW1369.64 g/mol
LogP26.75
Rot. Bonds12

About 5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene

5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene (PubChem CID 102595866) has the molecular formula C102H60N6 and a molecular weight of 1369.64 g/mol. Its IUPAC name is 5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene.

Molecular Properties

Compound Name5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene
PubChem CID102595866
Molecular FormulaC102H60N6
Molecular Weight1369.64 g/mol
Exact Mass1368.49
IUPAC Name5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene
SMILESc1ccc(-c2c(-c3ccccc3)c3c4c(-c5ccccc5)c(-c5ccccc5)c5c6c(-c7ccccc7)c(-c7ccccc7)c7c8c(-c9ccccc9)c(-c9ccccc9)c9c%10c(-c%11ccccc%11)c(-c%11ccccc%11)c%11c%12c(-c%13ccccc%13)c(-c%13ccccc%13)c%13c2n3c2c(c(c(c(c2n45)n67)n98)n%11%10)n%13%12)cc1
InChIInChI=1S/C102H60N6/c1-13-37-61(38-14-1)73-74(62-39-15-2-16-40-62)86-88-77(65-45-21-5-22-46-65)78(66-47-23-6-24-48-66)91-92-81(69-53-29-9-30-54-69)82(70-55-31-10-32-56-70)94-96-84(72-59-35-12-36-60-72)83(71-57-33-11-34-58-71)95-93-80(68-51-27-8-28-52-68)79(67-49-25-7-26-50-67)90-89-76(64-43-19-4-20-44-64)75(63-41-17-3-18-42-63)87-85(73)103(86)97-98(104(87)89)100(106(90)93)102(108(95)96)101(107(92)94)99(97)105(88)91/h1-60H
InChIKeyDUQVAEYXKVTZET-UHFFFAOYSA-N
XLogP26.75
TPSA26.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001369.64
LogP ≤ 526.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene with MolForge

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Related Compounds

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1,1'-biphenyl;indigane
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CID 162098364
CID 162140615
CID 162140615

Frequently Asked Questions

What is the IUPAC name of 5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene?
The IUPAC name of 5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene (CID 102595866) is 5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene.
What is the SMILES notation for 5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene?
The canonical SMILES for 5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene is c1ccc(-c2c(-c3ccccc3)c3c4c(-c5ccccc5)c(-c5ccccc5)c5c6c(-c7ccccc7)c(-c7ccccc7)c7c8c(-c9ccccc9)c(-c9ccccc9)c9c%10c(-c%11ccccc%11)c(-c%11ccccc%11)c%11c%12c(-c%13ccccc%13)c(-c%13ccccc%13)c%13c2n3c2c(c(c(c(c2n45)n67)n98)n%11%10)n%13%12)cc1.
What is the InChIKey of 5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene?
The InChIKey is DUQVAEYXKVTZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H60N6/c1-13-37-61(38-14-1)73-74(62-39-15-2-16-40-62)86-88-77(65-45-21-5-22-46-65)78(66-47-23-6-24-48-66)91-92-81(69-53-29-9-30-54-69)82(70-55-31-10-32-56-70)94-96-84(72-59-35-12-36-60-72)83(71-57-33-11-34-58-71)95-93-80(68-51-27-8-28-52-68)79(67-49-25-7-26-50-67)90-89-76(64-43-19-4-20-44-64)75(63-41-17-3-18-42-63)87-85(73)103(86)97-98(104(87)89)100(106(90)93)102(108(95)96)101(107(92)94)99(97)105(88)91/h1-60H.
What are the key properties of 5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene?
5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene has a molecular weight of 1369.64 g/mol, XLogP of 26.75, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,9,10,17,18,21,22,29,30,33,34-dodecakis-phenyl-3,12,15,24,27,36-hexazatridecacyclo[24.10.0.02,13.03,7.04,35.08,12.011,16.014,25.015,19.020,24.023,28.027,31.032,36]hexatriaconta-1,4(35),5,7,9,11(16),13,17,19,21,23(28),25,29,31,33-pentadecaene is sourced from PubChem (CID 102595866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).