5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole

C51H36BNO3S — CID 176626895

IUPAC5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole
SMILESCC(C)(C)c1ccc2sc3c(c2c1)Oc1cccc2c1B3c1c(cc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3C5(C)C)c3oc4ccccc4c13)O2
InChIInChI=1S/C51H36BNO3S/c1-50(2,3)27-21-22-43-33(23-27)47-49(57-43)52-45-40(19-12-20-41(45)56-47)54-42-26-38(48-44(46(42)52)30-15-8-11-18-39(30)55-48)53-36-17-10-7-14-29(36)32-24-35-31(25-37(32)53)28-13-6-9-16-34(28)51(35,4)5/h6-26H,1-5H3
InChIKeyIGVLUELDDNFQHW-UHFFFAOYSA-N
MW753.73 g/mol
LogP12.23
Rot. Bonds1

About 5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole

5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole (PubChem CID 176626895) has the molecular formula C51H36BNO3S and a molecular weight of 753.73 g/mol. Its IUPAC name is 5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole.

Molecular Properties

Compound Name5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole
PubChem CID176626895
Molecular FormulaC51H36BNO3S
Molecular Weight753.73 g/mol
Exact Mass753.25
IUPAC Name5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole
SMILESCC(C)(C)c1ccc2sc3c(c2c1)Oc1cccc2c1B3c1c(cc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3C5(C)C)c3oc4ccccc4c13)O2
InChIInChI=1S/C51H36BNO3S/c1-50(2,3)27-21-22-43-33(23-27)47-49(57-43)52-45-40(19-12-20-41(45)56-47)54-42-26-38(48-44(46(42)52)30-15-8-11-18-39(30)55-48)53-36-17-10-7-14-29(36)32-24-35-31(25-37(32)53)28-13-6-9-16-34(28)51(35,4)5/h6-26H,1-5H3
InChIKeyIGVLUELDDNFQHW-UHFFFAOYSA-N
XLogP12.23
TPSA36.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.73
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole with MolForge

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Related Compounds

25-tert-butyl-12-(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-10-methyl-15,21-dioxa-10-aza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16,18,20(28),22(27),23,25-dodecaene
CID 176626669
5-(7-tert-butyl-11,17-dioxa-3,20-dithia-1-boraoctacyclo[14.14.1.02,10.04,9.012,31.018,30.019,27.021,26]hentriaconta-2(10),4(9),5,7,12,14,16(31),18,21,23,25,27,29-tridecaen-28-yl)-[1]benzofuro[3,2-c]carbazole
CID 176627053
N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,7,24,24-tetramethyl-18-oxa-3-thia-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaen-27-amine
CID 168794574
25-tert-butyl-18-methyl-N,N-bis(4-methylphenyl)-4,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-amine
CID 171448838
7-tert-butyl-11,17-dioxa-3,25-dithia-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19,21,23-undecaene
CID 157433188
5,39-ditert-butyl-12-(4-tert-butylphenyl)-16,16-dimethyl-34-oxa-9-thia-1,12-diaza-11-boradodecacyclo[24.16.2.02,10.03,8.011,44.013,25.015,23.017,22.027,35.028,33.036,43.037,42]tetratetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(44),27(35),28,30,32,36(43),37(42),38,40-nonadecaene
CID 174121166
5-tert-butyl-12-(4-tert-butylphenyl)-16,16,40,40,43,43-hexamethyl-34-oxa-9-thia-1,12-diaza-11-boratridecacyclo[24.20.2.02,10.03,8.011,48.013,25.015,23.017,22.027,35.028,33.036,47.037,46.039,44]octatetraconta-2(10),3(8),4,6,13(25),14,17,19,21,23,26(48),27(35),28,30,32,36(47),37,39(44),45-nonadecaene
CID 174121174
44-tert-butyl-25-(4-tert-butylphenyl)-21,21-dimethyl-9-oxa-36-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene
CID 174119909
4-(4,18-ditert-butyl-11-methyl-14-oxa-22-thia-8-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaen-8-yl)-9,9-dimethyl-N,N-bis(4-methylphenyl)fluoren-1-amine
CID 174265696
44-tert-butyl-36,36-dimethyl-25-(3-phenylphenyl)-9-oxa-21-thia-25,40-diaza-26-boratridecacyclo[24.20.2.02,10.03,8.011,48.012,24.014,22.015,20.027,39.029,37.030,35.040,47.041,46]octatetraconta-1(47),2(10),3,5,7,11(48),12(24),13,15,17,19,22,27,29(37),30,32,34,38,41(46),42,44-henicosaene
CID 174132312
5-[1-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methyldibenzofuran-4-yl]-11,11-dimethylindeno[1,2-b]carbazole
CID 155158591
25-tert-butyl-21-(4-tert-butylphenyl)-12-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-4,15-dioxa-29-thia-21-aza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-18-amine
CID 176626650

Frequently Asked Questions

What is the IUPAC name of 5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole?
The IUPAC name of 5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole (CID 176626895) is 5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole.
What is the SMILES notation for 5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole?
The canonical SMILES for 5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole is CC(C)(C)c1ccc2sc3c(c2c1)Oc1cccc2c1B3c1c(cc(-n3c4ccccc4c4cc5c(cc43)-c3ccccc3C5(C)C)c3oc4ccccc4c13)O2.
What is the InChIKey of 5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole?
The InChIKey is IGVLUELDDNFQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H36BNO3S/c1-50(2,3)27-21-22-43-33(23-27)47-49(57-43)52-45-40(19-12-20-41(45)56-47)54-42-26-38(48-44(46(42)52)30-15-8-11-18-39(30)55-48)53-36-17-10-7-14-29(36)32-24-35-31(25-37(32)53)28-13-6-9-16-34(28)51(35,4)5/h6-26H,1-5H3.
What are the key properties of 5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole?
5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole has a molecular weight of 753.73 g/mol, XLogP of 12.23, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(25-tert-butyl-10,15,21-trioxa-29-thia-1-boraoctacyclo[14.14.1.02,14.03,11.04,9.020,31.022,30.023,28]hentriaconta-2(14),3(11),4,6,8,12,16(31),17,19,22(30),23(28),24,26-tridecaen-12-yl)-11,11-dimethylindeno[1,2-b]carbazole is sourced from PubChem (CID 176626895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).