12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde

C89H116N2O — CID 122230515

IUPAC12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2ccc3cccc4c5cccc6c(-c7cc8c9c%10c7cccc%10c7cccc%10c(C=O)cc(c9c%107)n8CC(CCCCCCCCCC)CCCCCCCCCCCC)cc1c(c65)c2c34
InChIInChI=1S/C89H116N2O/c1-5-9-13-17-21-25-27-31-35-38-46-65(45-37-33-29-23-19-15-11-7-3)62-90-78-58-57-67-49-41-51-70-71-53-43-55-74-76(60-80(90)88(84(71)74)86(78)82(67)70)77-61-81-89-85-73(54-44-56-75(77)85)72-52-42-50-69-68(64-92)59-79(87(89)83(69)72)91(81)63-66(47-39-34-30-24-20-16-12-8-4)48-40-36-32-28-26-22-18-14-10-6-2/h41-44,49-61,64-66H,5-40,45-48,62-63H2,1-4H3
InChIKeyNVIACWZMMHNHNQ-UHFFFAOYSA-N
MW1229.92 g/mol
LogP28.97
Rot. Bonds46

About 12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde

12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde (PubChem CID 122230515) has the molecular formula C89H116N2O and a molecular weight of 1229.92 g/mol. Its IUPAC name is 12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde.

Molecular Properties

Compound Name12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde
PubChem CID122230515
Molecular FormulaC89H116N2O
Molecular Weight1229.92 g/mol
Exact Mass1228.91
IUPAC Name12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2ccc3cccc4c5cccc6c(-c7cc8c9c%10c7cccc%10c7cccc%10c(C=O)cc(c9c%107)n8CC(CCCCCCCCCC)CCCCCCCCCCCC)cc1c(c65)c2c34
InChIInChI=1S/C89H116N2O/c1-5-9-13-17-21-25-27-31-35-38-46-65(45-37-33-29-23-19-15-11-7-3)62-90-78-58-57-67-49-41-51-70-71-53-43-55-74-76(60-80(90)88(84(71)74)86(78)82(67)70)77-61-81-89-85-73(54-44-56-75(77)85)72-52-42-50-69-68(64-92)59-79(87(89)83(69)72)91(81)63-66(47-39-34-30-24-20-16-12-8-4)48-40-36-32-28-26-22-18-14-10-6-2/h41-44,49-61,64-66H,5-40,45-48,62-63H2,1-4H3
InChIKeyNVIACWZMMHNHNQ-UHFFFAOYSA-N
XLogP28.97
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds46
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001229.92
LogP ≤ 528.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde with MolForge

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Related Compounds

2,9-bis(2-butyloctyl)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione
CID 102220061
9-(2-decyltetradecyl)carbazole
CID 86094421
15,24-bis(2-octyldodecyl)-15,24-diazanonacyclo[19.15.0.02,18.03,12.06,11.013,17.022,26.027,36.028,33]hexatriaconta-1(21),2(18),3(12),4,6,8,10,13(17),19,22(26),27(36),28,30,32,34-pentadecaene-14,16,23,25-tetrone
CID 132594822
5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone
CID 132594816
9-(2-hexylnonyl)-2,7-di(propan-2-yl)carbazole
CID 153380542
15,22-di(tridecan-7-yl)-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone
CID 54768865
15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
CID 122382230
9-(2-decyltetradecyl)-2,7-bis(2-methylsulfinylphenyl)carbazole
CID 122382229
9-(2-decyltetradecyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)carbazole
CID 171665990
16-hexyl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(21),2,4,6(23),7,9,11,13,18(22),19-decaene-15,17-dione
CID 12696056
15-[[4-(hydroxymethyl)phenyl]methyl]-22-tridecan-7-yl-15,22-diazaoctacyclo[18.7.1.02,18.03,12.04,9.05,27.013,17.024,28]octacosa-1(27),2(18),3(12),4(9),5,7,10,13(17),19,24(28),25-undecaene-14,16,21,23-tetrone
CID 54768867
10-(2-octyldodecyl)phenoxazine-4-carbaldehyde
CID 156697965

Frequently Asked Questions

What is the IUPAC name of 12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde?
The IUPAC name of 12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde (CID 122230515) is 12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde.
What is the SMILES notation for 12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde?
The canonical SMILES for 12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde is CCCCCCCCCCCCC(CCCCCCCCCC)Cn1c2ccc3cccc4c5cccc6c(-c7cc8c9c%10c7cccc%10c7cccc%10c(C=O)cc(c9c%107)n8CC(CCCCCCCCCC)CCCCCCCCCCCC)cc1c(c65)c2c34.
What is the InChIKey of 12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde?
The InChIKey is NVIACWZMMHNHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H116N2O/c1-5-9-13-17-21-25-27-31-35-38-46-65(45-37-33-29-23-19-15-11-7-3)62-90-78-58-57-67-49-41-51-70-71-53-43-55-74-76(60-80(90)88(84(71)74)86(78)82(67)70)77-61-81-89-85-73(54-44-56-75(77)85)72-52-42-50-69-68(64-92)59-79(87(89)83(69)72)91(81)63-66(47-39-34-30-24-20-16-12-8-4)48-40-36-32-28-26-22-18-14-10-6-2/h41-44,49-61,64-66H,5-40,45-48,62-63H2,1-4H3.
What are the key properties of 12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde?
12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde has a molecular weight of 1229.92 g/mol, XLogP of 28.97, 46 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-decyltetradecyl)-15-[12-(2-decyltetradecyl)-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),17,19-decaen-9-yl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9-carbaldehyde is sourced from PubChem (CID 122230515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).