5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene]

C43H27NO — CID 123954219

IUPAC5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene]
SMILESCc1cc(C)c2c(c1)-c1cc3cccc4ccc5cc6c(c1c5c43)N2c1ccccc1C61c2ccccc2Oc2ccccc21
InChIInChI=1S/C43H27NO/c1-24-20-25(2)41-30(21-24)29-22-27-11-9-10-26-18-19-28-23-34-42(40(29)39(28)38(26)27)44(41)35-15-6-3-12-31(35)43(34)32-13-4-7-16-36(32)45-37-17-8-5-14-33(37)43/h3-23H,1-2H3
InChIKeyCLIULTNNIXNAFO-UHFFFAOYSA-N
MW573.70 g/mol
LogP11.45
Rot. Bonds

About 5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene]

5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene] (PubChem CID 123954219) has the molecular formula C43H27NO and a molecular weight of 573.70 g/mol. Its IUPAC name is 5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene].

Molecular Properties

Compound Name5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene]
PubChem CID123954219
Molecular FormulaC43H27NO
Molecular Weight573.70 g/mol
Exact Mass573.21
IUPAC Name5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene]
SMILESCc1cc(C)c2c(c1)-c1cc3cccc4ccc5cc6c(c1c5c43)N2c1ccccc1C61c2ccccc2Oc2ccccc21
InChIInChI=1S/C43H27NO/c1-24-20-25(2)41-30(21-24)29-22-27-11-9-10-26-18-19-28-23-34-42(40(29)39(28)38(26)27)44(41)35-15-6-3-12-31(35)43(34)32-13-4-7-16-36(32)45-37-17-8-5-14-33(37)43/h3-23H,1-2H3
InChIKeyCLIULTNNIXNAFO-UHFFFAOYSA-N
XLogP11.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene] with MolForge

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Related Compounds

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CID 156523701
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CID 156523710
15-(9,9'-spirobi[fluorene]-4'-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene]?
The IUPAC name of 5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene] (CID 123954219) is 5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene].
What is the SMILES notation for 5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene]?
The canonical SMILES for 5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene] is Cc1cc(C)c2c(c1)-c1cc3cccc4ccc5cc6c(c1c5c43)N2c1ccccc1C61c2ccccc2Oc2ccccc21.
What is the InChIKey of 5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene]?
The InChIKey is CLIULTNNIXNAFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27NO/c1-24-20-25(2)41-30(21-24)29-22-27-11-9-10-26-18-19-28-23-34-42(40(29)39(28)38(26)27)44(41)35-15-6-3-12-31(35)43(34)32-13-4-7-16-36(32)45-37-17-8-5-14-33(37)43/h3-23H,1-2H3.
What are the key properties of 5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene]?
5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene] has a molecular weight of 573.70 g/mol, XLogP of 11.45, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethylspiro[9-azaoctacyclo[15.11.1.12,26.03,8.09,29.010,15.019,28.022,27]triaconta-1(28),2(30),3,5,7,10,12,14,17(29),18,20,22(27),23,25-tetradecaene-16,9'-xanthene] is sourced from PubChem (CID 123954219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).