23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene

C37H30N2O — CID 176752917

IUPAC23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene
SMILESCC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)oc1cc3c4ccccc4c4nc5ccccc5n4c3cc12
InChIInChI=1S/C37H30N2O/c1-21(2)24-12-9-13-25(22(3)4)36(24)23-16-17-27-30-19-33-29(20-35(30)40-34(27)18-23)26-10-5-6-11-28(26)37-38-31-14-7-8-15-32(31)39(33)37/h5-22H,1-4H3
InChIKeyXKXPYDLZOIKBON-UHFFFAOYSA-N
MW518.66 g/mol
LogP10.61
Rot. Bonds3

About 23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene

23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene (PubChem CID 176752917) has the molecular formula C37H30N2O and a molecular weight of 518.66 g/mol. Its IUPAC name is 23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene.

Molecular Properties

Compound Name23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene
PubChem CID176752917
Molecular FormulaC37H30N2O
Molecular Weight518.66 g/mol
Exact Mass518.24
IUPAC Name23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene
SMILESCC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)oc1cc3c4ccccc4c4nc5ccccc5n4c3cc12
InChIInChI=1S/C37H30N2O/c1-21(2)24-12-9-13-25(22(3)4)36(24)23-16-17-27-30-19-33-29(20-35(30)40-34(27)18-23)26-10-5-6-11-28(26)37-38-31-14-7-8-15-32(31)39(33)37/h5-22H,1-4H3
InChIKeyXKXPYDLZOIKBON-UHFFFAOYSA-N
XLogP10.61
TPSA30.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.66
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene with MolForge

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Related Compounds

4-[[11-[2,6-di(propan-2-yl)phenyl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-4-yl]oxy]-11,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610859
CID 176752916
CID 176752916
9-propan-2-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15,17,19-decaene
CID 123182540
10-(10-phenylanthracen-9-yl)-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037532
23-phenyl-20-oxa-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.021,26]triaconta-2,4,6,8,10,12,14,16(30),17(29),18,21(26),22,24,27-tetradecaene
CID 118615738
20-oxa-27-thia-2,9-diazanonacyclo[22.11.0.02,10.03,8.011,23.013,21.014,19.026,34.028,33]pentatriaconta-1(24),3,5,7,9,11(23),12,14,16,18,21,25,28,30,32,34-hexadecaene
CID 140956676
CID 154610624
CID 154610624
10-[6-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalen-2-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037984
CID 176753055
CID 176753055
10-[4-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaen-10-yl)naphthalen-1-yl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58281870
11-phenanthren-9-yl-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8(13),9,11,15,17,19-decaene
CID 58037741
25,26-diphenyl-5-oxa-15,22,26-triazaoctacyclo[22.6.1.02,14.04,12.06,11.015,23.016,21.027,31]hentriaconta-1(31),2(14),3,6,8,10,12,16,18,20,22,24,27,29-tetradecaene
CID 163795136

Frequently Asked Questions

What is the IUPAC name of 23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene?
The IUPAC name of 23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene (CID 176752917) is 23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene.
What is the SMILES notation for 23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene?
The canonical SMILES for 23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene is CC(C)c1cccc(C(C)C)c1-c1ccc2c(c1)oc1cc3c4ccccc4c4nc5ccccc5n4c3cc12.
What is the InChIKey of 23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene?
The InChIKey is XKXPYDLZOIKBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O/c1-21(2)24-12-9-13-25(22(3)4)36(24)23-16-17-27-30-19-33-29(20-35(30)40-34(27)18-23)26-10-5-6-11-28(26)37-38-31-14-7-8-15-32(31)39(33)37/h5-22H,1-4H3.
What are the key properties of 23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene?
23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene has a molecular weight of 518.66 g/mol, XLogP of 10.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 23-[2,6-di(propan-2-yl)phenyl]-20-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.019,27.021,26]octacosa-1(17),3,5,7,9,11,13,15,18,21(26),22,24,27-tridecaene is sourced from PubChem (CID 176752917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).