18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine]

C57H39BN2S — CID 176740970

IUPAC18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine]
SMILESCc1ccc2c(c1)Sc1cc(C)cc3c1B2c1cc2c(cc1N3c1ccccc1-c1ccccc1)C1(c3ccccc3-2)c2ccccc2N(c2ccccc2)c2ccccc21
InChIInChI=1S/C57H39BN2S/c1-36-29-30-47-54(32-36)61-55-33-37(2)31-53-56(55)58(47)48-34-42-41-22-9-11-23-43(41)57(46(42)35-52(48)60(53)49-26-14-10-21-40(49)38-17-5-3-6-18-38)44-24-12-15-27-50(44)59(39-19-7-4-8-20-39)51-28-16-13-25-45(51)57/h3-35H,1-2H3
InChIKeyPXQXSQGRVWSDFJ-UHFFFAOYSA-N
MW794.83 g/mol
LogP12.88
Rot. Bonds3

About 18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine]

18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine] (PubChem CID 176740970) has the molecular formula C57H39BN2S and a molecular weight of 794.83 g/mol. Its IUPAC name is 18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine].

Molecular Properties

Compound Name18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine]
PubChem CID176740970
Molecular FormulaC57H39BN2S
Molecular Weight794.83 g/mol
Exact Mass794.29
IUPAC Name18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine]
SMILESCc1ccc2c(c1)Sc1cc(C)cc3c1B2c1cc2c(cc1N3c1ccccc1-c1ccccc1)C1(c3ccccc3-2)c2ccccc2N(c2ccccc2)c2ccccc21
InChIInChI=1S/C57H39BN2S/c1-36-29-30-47-54(32-36)61-55-33-37(2)31-53-56(55)58(47)48-34-42-41-22-9-11-23-43(41)57(46(42)35-52(48)60(53)49-26-14-10-21-40(49)38-17-5-3-6-18-38)44-24-12-15-27-50(44)59(39-19-7-4-8-20-39)51-28-16-13-25-45(51)57/h3-35H,1-2H3
InChIKeyPXQXSQGRVWSDFJ-UHFFFAOYSA-N
XLogP12.88
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.83
LogP ≤ 512.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine] with MolForge

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Related Compounds

18,18'-dichloro-15,15',25,25'-tetraphenyl-21,21'-bis(2-phenylphenyl)-11,11'-spirobi[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene]
CID 165164497
25-tert-butyl-N,N,21-tris(4-tert-butylphenyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine
CID 176862574
24-tert-butyl-21-(4-tert-butylphenyl)-2'-(4,6-diphenyl-2-pyridinyl)-18-methyl-15-(4-methyl-2-phenylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]
CID 176862605
18,25-dimethyl-21-(4-methylphenyl)-N,N,15-triphenylspiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine
CID 176862659
3'-[3-(4-methylphenyl)phenyl]-10-phenylspiro[acridine-9,9'-fluorene];toluene
CID 145334426
5-tert-butyl-8-(3-tert-butylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;4,11-dimethyl-8-(4-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;5-phenyl-8-(3-phenylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 164970472
5,17-dimethyl-8-(3-methylphenyl)-14-(9,9'-spirobi[fluorene]-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 164715465
18,24-dimethyl-15-(2-methylphenyl)-21-(3-methylphenyl)-N,N-bis(4-propan-2-ylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]-2'-amine
CID 176862603
CID 176617545
CID 176617545
2'-(4,6-diphenyl-2-pyridinyl)-18-methyl-15-phenyl-25-propan-2-yl-21-(4-propan-2-ylphenyl)spiro[15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]
CID 176862658
18-tert-butyl-2'-carbazol-9-yl-24-methyl-15,21-bis(2-phenylphenyl)spiro[15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16,18,20(28),22(27),23,25-dodecaene-11,9'-fluorene]
CID 176862617
CID 176862589
CID 176862589

Frequently Asked Questions

What is the IUPAC name of 18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine]?
The IUPAC name of 18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine] (CID 176740970) is 18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine].
What is the SMILES notation for 18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine]?
The canonical SMILES for 18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine] is Cc1ccc2c(c1)Sc1cc(C)cc3c1B2c1cc2c(cc1N3c1ccccc1-c1ccccc1)C1(c3ccccc3-2)c2ccccc2N(c2ccccc2)c2ccccc21.
What is the InChIKey of 18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine]?
The InChIKey is PXQXSQGRVWSDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39BN2S/c1-36-29-30-47-54(32-36)61-55-33-37(2)31-53-56(55)58(47)48-34-42-41-22-9-11-23-43(41)57(46(42)35-52(48)60(53)49-26-14-10-21-40(49)38-17-5-3-6-18-38)44-24-12-15-27-50(44)59(39-19-7-4-8-20-39)51-28-16-13-25-45(51)57/h3-35H,1-2H3.
What are the key properties of 18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine]?
18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine] has a molecular weight of 794.83 g/mol, XLogP of 12.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18,24-dimethyl-10'-phenyl-15-(2-phenylphenyl)spiro[21-thia-15-aza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.022,27]octacosa-2,4(12),5,7,9,13,16(28),17,19,22(27),23,25-dodecaene-11,9'-acridine] is sourced from PubChem (CID 176740970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).