32-dodecyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,35,41-heptaene

C54H63N — CID 91110331

IUPAC32-dodecyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,35,41-heptaene
SMILESCCCCCCCCCCCCN1CC23C4=C5C=CC6C7C5=C2C2C5=C7C7C6C=CC6C8CCC9C%10CCC%11=C(C=C4)C3(C1)C1C%11C%10C3C9C8C(C5C3C21)C67
InChIInChI=1S/C54H63N/c1-2-3-4-5-6-7-8-9-10-11-22-55-23-53-33-20-21-34-32-19-17-30-28-15-13-26-25-12-14-27-29-16-18-31(33)41-39(29)44-37(27)35(25)43-36(26)38(28)45-40(30)42(32)52(54(34,53)24-55)50-48(45)46(43)47(44)49(50)51(41)53/h12,14,16,18,20-21,25-30,35-40,42-43,45-46,48-50,52H,2-11,13,15,17,19,22-24H2,1H3
InChIKeyCUHYZXCPAASEFY-UHFFFAOYSA-N
MW726.10 g/mol
LogP11.15
Rot. Bonds11

About 32-dodecyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,35,41-heptaene

32-dodecyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,35,41-heptaene (PubChem CID 91110331) has the molecular formula C54H63N and a molecular weight of 726.10 g/mol. Its IUPAC name is 32-dodecyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,35,41-heptaene.

Molecular Properties

Compound Name32-dodecyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,35,41-heptaene
PubChem CID91110331
Molecular FormulaC54H63N
Molecular Weight726.10 g/mol
Exact Mass725.50
IUPAC Name32-dodecyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,35,41-heptaene
SMILESCCCCCCCCCCCCN1CC23C4=C5C=CC6C7C5=C2C2C5=C7C7C6C=CC6C8CCC9C%10CCC%11=C(C=C4)C3(C1)C1C%11C%10C3C9C8C(C5C3C21)C67
InChIInChI=1S/C54H63N/c1-2-3-4-5-6-7-8-9-10-11-22-55-23-53-33-20-21-34-32-19-17-30-28-15-13-26-25-12-14-27-29-16-18-31(33)41-39(29)44-37(27)35(25)43-36(26)38(28)45-40(30)42(32)52(54(34,53)24-55)50-48(45)46(43)47(44)49(50)51(41)53/h12,14,16,18,20-21,25-30,35-40,42-43,45-46,48-50,52H,2-11,13,15,17,19,22-24H2,1H3
InChIKeyCUHYZXCPAASEFY-UHFFFAOYSA-N
XLogP11.15
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.10
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 32-dodecyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,35,41-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 32-dodecyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,35,41-heptaene?
The IUPAC name of 32-dodecyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,35,41-heptaene (CID 91110331) is 32-dodecyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,35,41-heptaene.
What is the SMILES notation for 32-dodecyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,35,41-heptaene?
The canonical SMILES for 32-dodecyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,35,41-heptaene is CCCCCCCCCCCCN1CC23C4=C5C=CC6C7C5=C2C2C5=C7C7C6C=CC6C8CCC9C%10CCC%11=C(C=C4)C3(C1)C1C%11C%10C3C9C8C(C5C3C21)C67.
What is the InChIKey of 32-dodecyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,35,41-heptaene?
The InChIKey is CUHYZXCPAASEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H63N/c1-2-3-4-5-6-7-8-9-10-11-22-55-23-53-33-20-21-34-32-19-17-30-28-15-13-26-25-12-14-27-29-16-18-31(33)41-39(29)44-37(27)35(25)43-36(26)38(28)45-40(30)42(32)52(54(34,53)24-55)50-48(45)46(43)47(44)49(50)51(41)53/h12,14,16,18,20-21,25-30,35-40,42-43,45-46,48-50,52H,2-11,13,15,17,19,22-24H2,1H3.
What are the key properties of 32-dodecyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,35,41-heptaene?
32-dodecyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,35,41-heptaene has a molecular weight of 726.10 g/mol, XLogP of 11.15, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 32-dodecyl-32-azaheptadecacyclo[10.8.8.817,28.720,23.04,22.05,24.08,25.09,27.013,30.016,34.021,42.026,38.029,39.030,34.035,40.036,43.037,41]tritetraconta-2,12,14,16,18,35,41-heptaene is sourced from PubChem (CID 91110331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).