26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene]

C50H46BN3O — CID 171418512

IUPAC26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene]
SMILESCC(C)(C)c1cc2c3c(c1)N1c4c(cccc4N(C4CCCCC4)C1(C)C)B3c1cccc3c1N2c1ccccc1C31c2ccccc2Oc2ccccc21
InChIInChI=1S/C50H46BN3O/c1-48(2,3)31-29-41-45-42(30-31)54-47-38(24-16-26-40(47)53(49(54,4)5)32-17-7-6-8-18-32)51(45)37-23-15-22-36-46(37)52(41)39-25-12-9-19-33(39)50(36)34-20-10-13-27-43(34)55-44-28-14-11-21-35(44)50/h9-16,19-30,32H,6-8,17-18H2,1-5H3
InChIKeyVSTQPWVTGKMPEG-UHFFFAOYSA-N
MW715.75 g/mol
LogP10.43
Rot. Bonds1

About 26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene]

26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene] (PubChem CID 171418512) has the molecular formula C50H46BN3O and a molecular weight of 715.75 g/mol. Its IUPAC name is 26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene].

Molecular Properties

Compound Name26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene]
PubChem CID171418512
Molecular FormulaC50H46BN3O
Molecular Weight715.75 g/mol
Exact Mass715.37
IUPAC Name26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene]
SMILESCC(C)(C)c1cc2c3c(c1)N1c4c(cccc4N(C4CCCCC4)C1(C)C)B3c1cccc3c1N2c1ccccc1C31c2ccccc2Oc2ccccc21
InChIInChI=1S/C50H46BN3O/c1-48(2,3)31-29-41-45-42(30-31)54-47-38(24-16-26-40(47)53(49(54,4)5)32-17-7-6-8-18-32)51(45)37-23-15-22-36-46(37)52(41)39-25-12-9-19-33(39)50(36)34-20-10-13-27-43(34)55-44-28-14-11-21-35(44)50/h9-16,19-30,32H,6-8,17-18H2,1-5H3
InChIKeyVSTQPWVTGKMPEG-UHFFFAOYSA-N
XLogP10.43
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.75
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene]?
The IUPAC name of 26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene] (CID 171418512) is 26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene].
What is the SMILES notation for 26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene]?
The canonical SMILES for 26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene] is CC(C)(C)c1cc2c3c(c1)N1c4c(cccc4N(C4CCCCC4)C1(C)C)B3c1cccc3c1N2c1ccccc1C31c2ccccc2Oc2ccccc21.
What is the InChIKey of 26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene]?
The InChIKey is VSTQPWVTGKMPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H46BN3O/c1-48(2,3)31-29-41-45-42(30-31)54-47-38(24-16-26-40(47)53(49(54,4)5)32-17-7-6-8-18-32)51(45)37-23-15-22-36-46(37)52(41)39-25-12-9-19-33(39)50(36)34-20-10-13-27-43(34)55-44-28-14-11-21-35(44)50/h9-16,19-30,32H,6-8,17-18H2,1-5H3.
What are the key properties of 26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene]?
26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene] has a molecular weight of 715.75 g/mol, XLogP of 10.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 26-tert-butyl-21-cyclohexyl-22,22-dimethylspiro[2,21,23-triaza-15-boraoctacyclo[13.12.1.12,10.116,20.03,8.024,28.014,30.023,29]triaconta-1(28),3,5,7,10,12,14(30),16(29),17,19,24,26-dodecaene-9,9'-xanthene] is sourced from PubChem (CID 171418512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).