15,21-bis(3-tert-butylnaphthalen-2-yl)-4-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22,24,26-dodecaene

C52H43BN2S — CID 171728222

IUPAC15,21-bis(3-tert-butylnaphthalen-2-yl)-4-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22,24,26-dodecaene
SMILESCC(C)(C)c1cc2ccccc2cc1N1c2ccccc2B2c3c1cccc3N(c1cc3ccccc3cc1C(C)(C)C)c1ccc3c(sc4ccccc43)c12
InChIInChI=1S/C52H43BN2S/c1-51(2,3)38-28-32-16-7-9-18-34(32)30-45(38)54-41-22-13-12-21-40(41)53-48-42(54)23-15-24-43(48)55(46-31-35-19-10-8-17-33(35)29-39(46)52(4,5)6)44-27-26-37-36-20-11-14-25-47(36)56-50(37)49(44)53/h7-31H,1-6H3
InChIKeyFRBPODDADIWEEB-UHFFFAOYSA-N
MW738.81 g/mol
LogP13.04
Rot. Bonds2

About 15,21-bis(3-tert-butylnaphthalen-2-yl)-4-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22,24,26-dodecaene

15,21-bis(3-tert-butylnaphthalen-2-yl)-4-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22,24,26-dodecaene (PubChem CID 171728222) has the molecular formula C52H43BN2S and a molecular weight of 738.81 g/mol. Its IUPAC name is 15,21-bis(3-tert-butylnaphthalen-2-yl)-4-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22,24,26-dodecaene.

Molecular Properties

Compound Name15,21-bis(3-tert-butylnaphthalen-2-yl)-4-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22,24,26-dodecaene
PubChem CID171728222
Molecular FormulaC52H43BN2S
Molecular Weight738.81 g/mol
Exact Mass738.32
IUPAC Name15,21-bis(3-tert-butylnaphthalen-2-yl)-4-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22,24,26-dodecaene
SMILESCC(C)(C)c1cc2ccccc2cc1N1c2ccccc2B2c3c1cccc3N(c1cc3ccccc3cc1C(C)(C)C)c1ccc3c(sc4ccccc43)c12
InChIInChI=1S/C52H43BN2S/c1-51(2,3)38-28-32-16-7-9-18-34(32)30-45(38)54-41-22-13-12-21-40(41)53-48-42(54)23-15-24-43(48)55(46-31-35-19-10-8-17-33(35)29-39(46)52(4,5)6)44-27-26-37-36-20-11-14-25-47(36)56-50(37)49(44)53/h7-31H,1-6H3
InChIKeyFRBPODDADIWEEB-UHFFFAOYSA-N
XLogP13.04
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.81
LogP ≤ 513.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 15,21-bis(3-tert-butylnaphthalen-2-yl)-4-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22,24,26-dodecaene with MolForge

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Related Compounds

8,14-di(dibenzothiophen-4-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317149
15,21-bis(3-tert-butylnaphthalen-2-yl)-6-oxa-30-thia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.05,13.07,12.016,35.022,34.023,31.024,29]pentatriaconta-2(14),3,5(13),7,9,11,16(35),17,19,22(34),23(31),24,26,28,32-pentadecaene
CID 171728991
4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-diphenylphenyl)-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 174292784
15-tert-butyl-22-(2-dibenzothiophen-4-ylphenyl)-12,28-diphenyl-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 164959764
4,9,16,22,29-pentatert-butyl-26-dibenzothiophen-4-yl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene
CID 176813774
5,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 170723688
4,20-ditert-butyl-8,14-di(triphenylen-2-yl)-16-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
CID 171751362
26-tert-butyl-23-(7-tert-butyldibenzothiophen-4-yl)-N,N-bis(4-tert-butyl-2-methylphenyl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaen-20-amine
CID 164770315
4-(4-dibenzothiophen-2-ylphenyl)-8,14-diphenyl-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 153317108
20,26-ditert-butyl-23-(7-tert-butyldibenzofuran-4-yl)-9-thia-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24,26,28(30)-tridecaene
CID 164771247
18-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-dibenzothiophen-4-yl-14-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaen-5-amine
CID 170520001
11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-di(dibenzothiophen-4-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(20),16,18-nonaene
CID 171736875

Frequently Asked Questions

What is the IUPAC name of 15,21-bis(3-tert-butylnaphthalen-2-yl)-4-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22,24,26-dodecaene?
The IUPAC name of 15,21-bis(3-tert-butylnaphthalen-2-yl)-4-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22,24,26-dodecaene (CID 171728222) is 15,21-bis(3-tert-butylnaphthalen-2-yl)-4-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22,24,26-dodecaene.
What is the SMILES notation for 15,21-bis(3-tert-butylnaphthalen-2-yl)-4-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22,24,26-dodecaene?
The canonical SMILES for 15,21-bis(3-tert-butylnaphthalen-2-yl)-4-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22,24,26-dodecaene is CC(C)(C)c1cc2ccccc2cc1N1c2ccccc2B2c3c1cccc3N(c1cc3ccccc3cc1C(C)(C)C)c1ccc3c(sc4ccccc43)c12.
What is the InChIKey of 15,21-bis(3-tert-butylnaphthalen-2-yl)-4-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22,24,26-dodecaene?
The InChIKey is FRBPODDADIWEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H43BN2S/c1-51(2,3)38-28-32-16-7-9-18-34(32)30-45(38)54-41-22-13-12-21-40(41)53-48-42(54)23-15-24-43(48)55(46-31-35-19-10-8-17-33(35)29-39(46)52(4,5)6)44-27-26-37-36-20-11-14-25-47(36)56-50(37)49(44)53/h7-31H,1-6H3.
What are the key properties of 15,21-bis(3-tert-butylnaphthalen-2-yl)-4-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22,24,26-dodecaene?
15,21-bis(3-tert-butylnaphthalen-2-yl)-4-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22,24,26-dodecaene has a molecular weight of 738.81 g/mol, XLogP of 13.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 15,21-bis(3-tert-butylnaphthalen-2-yl)-4-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16,18,20(28),22,24,26-dodecaene is sourced from PubChem (CID 171728222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).