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

C38H56N2O2 — CID 102220061

IUPAC2,9-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
SMILESCCCCCCC(CCCC)Cn1c(=O)c2cccc3c2c2c(cccc21)c(=O)n3CC(CCCC)CCCCCC
InChIInChI=1S/C38H56N2O2/c1-5-9-13-15-21-29(19-11-7-3)27-39-33-25-17-24-32-35(33)36-31(37(39)41)23-18-26-34(36)40(38(32)42)28-30(20-12-8-4)22-16-14-10-6-2/h17-18,23-26,29-30H,5-16,19-22,27-28H2,1-4H3
InChIKeyRORWTUVTPCUGHA-UHFFFAOYSA-N
MW572.88 g/mol
LogP10.46
Rot. Bonds20

About 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

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 (PubChem CID 102220061) has the molecular formula C38H56N2O2 and a molecular weight of 572.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,9-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
PubChem CID102220061
Molecular FormulaC38H56N2O2
Molecular Weight572.88 g/mol
Exact Mass572.43
IUPAC Name2,9-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
SMILESCCCCCCC(CCCC)Cn1c(=O)c2cccc3c2c2c(cccc21)c(=O)n3CC(CCCC)CCCCCC
InChIInChI=1S/C38H56N2O2/c1-5-9-13-15-21-29(19-11-7-3)27-39-33-25-17-24-32-35(33)36-31(37(39)41)23-18-26-34(36)40(38(32)42)28-30(20-12-8-4)22-16-14-10-6-2/h17-18,23-26,29-30H,5-16,19-22,27-28H2,1-4H3
InChIKeyRORWTUVTPCUGHA-UHFFFAOYSA-N
XLogP10.46
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.88
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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CID 86094421
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
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CID 132536074
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
6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
CID 133064952
9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
CID 153324554
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
9-(1-bromooctyl)carbazole
CID 174909531
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CID 132933810
5,17-di(azulen-2-yl)-11,23-bis(2-hexyldecyl)-11,23-diazahexacyclo[11.11.2.02,8.09,25.014,20.021,26]hexacosa-1,3,5,7,9(25),13(26),14,16,18,20-decaene-10,12,22,24-tetrone
CID 134957152
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
7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102167313

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCC(CCCC)Cn1c(=O)c2cccc3c2c2c(cccc21)c(=O)n3CC(CCCC)CCCCCC.
What is the InChIKey of 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?
The InChIKey is RORWTUVTPCUGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N2O2/c1-5-9-13-15-21-29(19-11-7-3)27-39-33-25-17-24-32-35(33)36-31(37(39)41)23-18-26-34(36)40(38(32)42)28-30(20-12-8-4)22-16-14-10-6-2/h17-18,23-26,29-30H,5-16,19-22,27-28H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 572.88 g/mol, XLogP of 10.46, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102220061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).