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

C72H93N3 — CID 58130605

IUPAC4,5,17,18,30,31-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
SMILESCCCCCCc1cc2c3ccccc3c3c(c4c5ccccc5c5cc(CCCCCC)c(CCCCCC)n5c4c4c5ccccc5c5cc(CCCCCC)c(CCCCCC)n5c34)n2c1CCCCCC
InChIInChI=1S/C72H93N3/c1-7-13-19-25-37-52-49-64-55-40-31-34-43-58(55)67-70(73(64)61(52)46-28-22-16-10-4)68-59-44-35-32-41-56(59)65-50-53(38-26-20-14-8-2)63(48-30-24-18-12-6)75(65)72(68)69-60-45-36-33-42-57(60)66-51-54(39-27-21-15-9-3)62(74(66)71(67)69)47-29-23-17-11-5/h31-36,40-45,49-51H,7-30,37-39,46-48H2,1-6H3
InChIKeyCLTCTKVAGDHCKH-UHFFFAOYSA-N
MW1000.56 g/mol
LogP22.10
Rot. Bonds30

About 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

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 (PubChem CID 58130605) has the molecular formula C72H93N3 and a molecular weight of 1000.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,5,17,18,30,31-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
PubChem CID58130605
Molecular FormulaC72H93N3
Molecular Weight1000.56 g/mol
Exact Mass999.74
IUPAC Name4,5,17,18,30,31-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
SMILESCCCCCCc1cc2c3ccccc3c3c(c4c5ccccc5c5cc(CCCCCC)c(CCCCCC)n5c4c4c5ccccc5c5cc(CCCCCC)c(CCCCCC)n5c34)n2c1CCCCCC
InChIInChI=1S/C72H93N3/c1-7-13-19-25-37-52-49-64-55-40-31-34-43-58(55)67-70(73(64)61(52)46-28-22-16-10-4)68-59-44-35-32-41-56(59)65-50-53(38-26-20-14-8-2)63(48-30-24-18-12-6)75(65)72(68)69-60-45-36-33-42-57(60)66-51-54(39-27-21-15-9-3)62(74(66)71(67)69)47-29-23-17-11-5/h31-36,40-45,49-51H,7-30,37-39,46-48H2,1-6H3
InChIKeyCLTCTKVAGDHCKH-UHFFFAOYSA-N
XLogP22.10
TPSA13.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.56
LogP ≤ 522.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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;4,5,6,17,18,19,30,31,32-nonahexyl-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;4,17,30-trihexyl-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;5,18,31-trihexyl-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 160714623
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
5,6-diheptylindolo[2,1-a]isoquinoline
CID 162407481
1-heptyl-4-[3-(4-heptylnaphthalen-1-yl)propyl]naphthalene
CID 157140020
1-dodecyl-2-hexylbenzene
CID 19371073
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1-nonyl-2-pentylbenzene
CID 54050070
1,2-di(undecyl)benzene
CID 3019479
3-dodecyltridecacyclo[34.6.6.02,7.08,41.09,14.015,40.016,21.022,39.023,28.029,38.030,35.037,42.043,48]octatetraconta-1(42),2,4,6,8(41),9,11,13,15(40),16,18,20,22(39),23,25,27,29(38),30,32,34,36,43,45,47-tetracosaene
CID 159324779
1-hexyl-4-propylnaphthalene
CID 173269452
3-decyl-1-methylindole
CID 10802084

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCc1cc2c3ccccc3c3c(c4c5ccccc5c5cc(CCCCCC)c(CCCCCC)n5c4c4c5ccccc5c5cc(CCCCCC)c(CCCCCC)n5c34)n2c1CCCCCC.
What is the InChIKey of 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?
The InChIKey is CLTCTKVAGDHCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H93N3/c1-7-13-19-25-37-52-49-64-55-40-31-34-43-58(55)67-70(73(64)61(52)46-28-22-16-10-4)68-59-44-35-32-41-56(59)65-50-53(38-26-20-14-8-2)63(48-30-24-18-12-6)75(65)72(68)69-60-45-36-33-42-57(60)66-51-54(39-27-21-15-9-3)62(74(66)71(67)69)47-29-23-17-11-5/h31-36,40-45,49-51H,7-30,37-39,46-48H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1000.56 g/mol, XLogP of 22.10, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58130605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).