5,9,17,21,29,33-hexaoctyl-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

C78H108N6 — CID 101249969

IUPAC5,9,17,21,29,33-hexaoctyl-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
SMILESCCCCCCCCc1cc2c3c(CCCCCCCC)cc4c5c(CCCCCCCC)cc6c7c(CCCCCCCC)cc8c9c(CCCCCCCC)cc%10c%11c(CCCCCCCC)cc%12c1n2c1c(c(c(c(c1n43)n65)n87)n%109)n%12%11
InChIInChI=1S/C78H108N6/c1-7-13-19-25-31-37-43-55-49-61-68-57(45-39-33-27-21-15-9-3)51-64-70-59(47-41-35-29-23-17-11-5)53-65-72-60(48-42-36-30-24-18-12-6)54-66-71-58(46-40-34-28-22-16-10-4)52-63-69-56(44-38-32-26-20-14-8-2)50-62-67(55)79(61)73-74(80(62)69)76(82(63)71)78(84(66)72)77(83(65)70)75(73)81(64)68/h49-54H,7-48H2,1-6H3
InChIKeyPGBGHCIZRPWJHD-UHFFFAOYSA-N
MW1129.76 g/mol
LogP24.17
Rot. Bonds42

About 5,9,17,21,29,33-hexaoctyl-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

5,9,17,21,29,33-hexaoctyl-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 101249969) has the molecular formula C78H108N6 and a molecular weight of 1129.76 g/mol. Its IUPAC name is 5,9,17,21,29,33-hexaoctyl-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 Name5,9,17,21,29,33-hexaoctyl-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 CID101249969
Molecular FormulaC78H108N6
Molecular Weight1129.76 g/mol
Exact Mass1128.86
IUPAC Name5,9,17,21,29,33-hexaoctyl-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
SMILESCCCCCCCCc1cc2c3c(CCCCCCCC)cc4c5c(CCCCCCCC)cc6c7c(CCCCCCCC)cc8c9c(CCCCCCCC)cc%10c%11c(CCCCCCCC)cc%12c1n2c1c(c(c(c(c1n43)n65)n87)n%109)n%12%11
InChIInChI=1S/C78H108N6/c1-7-13-19-25-31-37-43-55-49-61-68-57(45-39-33-27-21-15-9-3)51-64-70-59(47-41-35-29-23-17-11-5)53-65-72-60(48-42-36-30-24-18-12-6)54-66-71-58(46-40-34-28-22-16-10-4)52-63-69-56(44-38-32-26-20-14-8-2)50-62-67(55)79(61)73-74(80(62)69)76(82(63)71)78(84(66)72)77(83(65)70)75(73)81(64)68/h49-54H,7-48H2,1-6H3
InChIKeyPGBGHCIZRPWJHD-UHFFFAOYSA-N
XLogP24.17
TPSA26.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001129.76
LogP ≤ 524.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,9,17,21,29,33-hexaoctyl-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

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

Launch Full Analysis

Related Compounds

4,5,17,18,30,31-hexahexyl-3,16,29-triazadecacyclo[26.11.0.02,14.03,7.08,13.015,27.016,20.021,26.029,33.034,39]nonatriaconta-1,4,6,8,10,12,14,17,19,21,23,25,27,30,32,34,36,38-octadecaene
CID 58130605
1,4-bis(chloromethyl)-2,5-didodecylbenzene
CID 71381372
4,5-didecylbenzene-1,2-diol
CID 15667809
1,4-dibromo-2-hexyl-5-pentylbenzene
CID 146208294
2,3-dihexyl-6,7-diiodobiphenylene
CID 176885795
3-hexyl-4-iodoaniline
CID 139793962
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
2,3,5-triheptylfuran
CID 165157097

Frequently Asked Questions

What is the IUPAC name of 5,9,17,21,29,33-hexaoctyl-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 5,9,17,21,29,33-hexaoctyl-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 101249969) is 5,9,17,21,29,33-hexaoctyl-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 5,9,17,21,29,33-hexaoctyl-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 5,9,17,21,29,33-hexaoctyl-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 CCCCCCCCc1cc2c3c(CCCCCCCC)cc4c5c(CCCCCCCC)cc6c7c(CCCCCCCC)cc8c9c(CCCCCCCC)cc%10c%11c(CCCCCCCC)cc%12c1n2c1c(c(c(c(c1n43)n65)n87)n%109)n%12%11.
What is the InChIKey of 5,9,17,21,29,33-hexaoctyl-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 PGBGHCIZRPWJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H108N6/c1-7-13-19-25-31-37-43-55-49-61-68-57(45-39-33-27-21-15-9-3)51-64-70-59(47-41-35-29-23-17-11-5)53-65-72-60(48-42-36-30-24-18-12-6)54-66-71-58(46-40-34-28-22-16-10-4)52-63-69-56(44-38-32-26-20-14-8-2)50-62-67(55)79(61)73-74(80(62)69)76(82(63)71)78(84(66)72)77(83(65)70)75(73)81(64)68/h49-54H,7-48H2,1-6H3.
What are the key properties of 5,9,17,21,29,33-hexaoctyl-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?
5,9,17,21,29,33-hexaoctyl-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 1129.76 g/mol, XLogP of 24.17, 42 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,17,21,29,33-hexaoctyl-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 101249969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).