2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione

C27H33N5O3 — CID 135474737

IUPAC2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione
SMILESCCCCCCCCCCCCn1c2nc(=O)[nH]c(=O)c-2cc2c(=O)[nH]c(-c3ccccc3)nc21
InChIInChI=1S/C27H33N5O3/c1-2-3-4-5-6-7-8-9-10-14-17-32-23-20(18-21-24(32)30-27(35)31-26(21)34)25(33)29-22(28-23)19-15-12-11-13-16-19/h11-13,15-16,18H,2-10,14,17H2,1H3,(H,28,29,33)(H,31,34,35)
InChIKeyBSSCEWYSUZQRFP-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.86
Rot. Bonds12

About 2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione

2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione (PubChem CID 135474737) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione.

Molecular Properties

Compound Name2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione
PubChem CID135474737
Molecular FormulaC27H33N5O3
Molecular Weight475.59 g/mol
Exact Mass475.26
IUPAC Name2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione
SMILESCCCCCCCCCCCCn1c2nc(=O)[nH]c(=O)c-2cc2c(=O)[nH]c(-c3ccccc3)nc21
InChIInChI=1S/C27H33N5O3/c1-2-3-4-5-6-7-8-9-10-14-17-32-23-20(18-21-24(32)30-27(35)31-26(21)34)25(33)29-22(28-23)19-15-12-11-13-16-19/h11-13,15-16,18H,2-10,14,17H2,1H3,(H,28,29,33)(H,31,34,35)
InChIKeyBSSCEWYSUZQRFP-UHFFFAOYSA-N
XLogP4.86
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.86
H-Bond Donors ≤ 52
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'}

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Related Compounds

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CID 177475794
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2,6-dioctadecyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8-triene-5,7,11,13-tetrone
CID 10101605
7,17-dioctyl-2-[2-tri(propan-2-yl)silylethynyl]-12-[2-[2-[2-[10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl]phenyl]ethynyl]-7,17-diazapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone
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5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione
CID 135869738

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione?
The IUPAC name of 2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione (CID 135474737) is 2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione.
What is the SMILES notation for 2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione?
The canonical SMILES for 2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione is CCCCCCCCCCCCn1c2nc(=O)[nH]c(=O)c-2cc2c(=O)[nH]c(-c3ccccc3)nc21.
What is the InChIKey of 2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione?
The InChIKey is BSSCEWYSUZQRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-2-3-4-5-6-7-8-9-10-14-17-32-23-20(18-21-24(32)30-27(35)31-26(21)34)25(33)29-22(28-23)19-15-12-11-13-16-19/h11-13,15-16,18H,2-10,14,17H2,1H3,(H,28,29,33)(H,31,34,35).
What are the key properties of 2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione?
2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione has a molecular weight of 475.59 g/mol, XLogP of 4.86, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-13-phenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),3,8,13-tetraene-5,7,11-trione is sourced from PubChem (CID 135474737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).