6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene

C48H39N3O3 — CID 101011137

IUPAC6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene
SMILESc1ccc(COc2ccc3[nH]c4c(c3c2)Cc2[nH]c3ccc(OCc5ccccc5)cc3c2Cc2[nH]c3ccc(OCc5ccccc5)cc3c2C4)cc1
InChIInChI=1S/C48H39N3O3/c1-4-10-31(11-5-1)28-52-34-16-19-43-37(22-34)40-25-47-42(39-24-36(17-20-44(39)50-47)54-30-33-14-8-3-9-15-33)27-48-41(26-46(40)49-43)38-23-35(18-21-45(38)51-48)53-29-32-12-6-2-7-13-32/h1-24,49-51H,25-30H2
InChIKeyDPPXERPASQMRTB-UHFFFAOYSA-N
MW705.86 g/mol
LogP10.95
Rot. Bonds9

About 6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene

6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene (PubChem CID 101011137) has the molecular formula C48H39N3O3 and a molecular weight of 705.86 g/mol. Its IUPAC name is 6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene.

Molecular Properties

Compound Name6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene
PubChem CID101011137
Molecular FormulaC48H39N3O3
Molecular Weight705.86 g/mol
Exact Mass705.30
IUPAC Name6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene
SMILESc1ccc(COc2ccc3[nH]c4c(c3c2)Cc2[nH]c3ccc(OCc5ccccc5)cc3c2Cc2[nH]c3ccc(OCc5ccccc5)cc3c2C4)cc1
InChIInChI=1S/C48H39N3O3/c1-4-10-31(11-5-1)28-52-34-16-19-43-37(22-34)40-25-47-42(39-24-36(17-20-44(39)50-47)54-30-33-14-8-3-9-15-33)27-48-41(26-46(40)49-43)38-23-35(18-21-45(38)51-48)53-29-32-12-6-2-7-13-32/h1-24,49-51H,25-30H2
InChIKeyDPPXERPASQMRTB-UHFFFAOYSA-N
XLogP10.95
TPSA75.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.86
LogP ≤ 510.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene with MolForge

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Related Compounds

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CID 3282736
1-(2,6-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
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13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 130238466
1-(2,5-dichlorophenyl)-6-phenylmethoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
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6-phenylmethoxy-1-pyridin-3-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
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Frequently Asked Questions

What is the IUPAC name of 6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene?
The IUPAC name of 6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene (CID 101011137) is 6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene.
What is the SMILES notation for 6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene?
The canonical SMILES for 6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene is c1ccc(COc2ccc3[nH]c4c(c3c2)Cc2[nH]c3ccc(OCc5ccccc5)cc3c2Cc2[nH]c3ccc(OCc5ccccc5)cc3c2C4)cc1.
What is the InChIKey of 6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene?
The InChIKey is DPPXERPASQMRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39N3O3/c1-4-10-31(11-5-1)28-52-34-16-19-43-37(22-34)40-25-47-42(39-24-36(17-20-44(39)50-47)54-30-33-14-8-3-9-15-33)27-48-41(26-46(40)49-43)38-23-35(18-21-45(38)51-48)53-29-32-12-6-2-7-13-32/h1-24,49-51H,25-30H2.
What are the key properties of 6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene?
6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene has a molecular weight of 705.86 g/mol, XLogP of 10.95, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16,26-tris(phenylmethoxy)-10,20,30-triazaheptacyclo[21.7.0.03,11.04,9.013,21.014,19.024,29]triaconta-1(23),3(11),4(9),5,7,13(21),14(19),15,17,24(29),25,27-dodecaene is sourced from PubChem (CID 101011137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).