25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene

C40H35BN2S — CID 177096844

IUPAC25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2csc4-c2cccc4c5ccc6ccccc6c5n3c24)cc1
InChIInChI=1S/C40H35BN2S/c1-39(2,3)25-15-18-27(19-16-25)42-33-21-17-26(40(4,5)6)22-32(33)41-35-34(42)23-44-38(35)31-13-9-12-29-30-20-14-24-10-7-8-11-28(24)36(30)43(41)37(29)31/h7-23H,1-6H3
InChIKeyXDVMOZRDNIMHBP-UHFFFAOYSA-N
MW586.61 g/mol
LogP10.02
Rot. Bonds1

About 25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene

25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene (PubChem CID 177096844) has the molecular formula C40H35BN2S and a molecular weight of 586.61 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene.

Molecular Properties

Compound Name25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene
PubChem CID177096844
Molecular FormulaC40H35BN2S
Molecular Weight586.61 g/mol
Exact Mass586.26
IUPAC Name25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene
SMILESCC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2csc4-c2cccc4c5ccc6ccccc6c5n3c24)cc1
InChIInChI=1S/C40H35BN2S/c1-39(2,3)25-15-18-27(19-16-25)42-33-21-17-26(40(4,5)6)22-32(33)41-35-34(42)23-44-38(35)31-13-9-12-29-30-20-14-24-10-7-8-11-28(24)36(30)43(41)37(29)31/h7-23H,1-6H3
InChIKeyXDVMOZRDNIMHBP-UHFFFAOYSA-N
XLogP10.02
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.61
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene with MolForge

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Related Compounds

12-naphthalen-2-yl-15-thia-12,28-diaza-1-boraoctacyclo[14.12.1.117,21.02,11.04,9.013,29.022,27.028,30]triaconta-2,4,6,8,10,13,16(29),17,19,21(30),22,24,26-tridecaene
CID 177096859
13-naphthalen-2-yl-16-thia-1,13-diaza-2-boranonacyclo[16.14.1.12,14.03,12.05,10.022,33.023,32.024,29.017,34]tetratriaconta-3,5,7,9,11,14,17(34),18,20,22(33),23(32),24,26,28,30-pentadecaene
CID 177096882
19,26-bis(3,5-dimethylphenyl)-22-[4-(3,5-dimethylphenyl)phenyl]-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.03,8.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene
CID 171761751
4,22-ditert-butyl-8,18-bis(4-tert-butylphenyl)-8,18-diaza-1-borahexacyclo[15.7.1.02,7.09,25.010,15.019,24]pentacosa-2(7),3,5,9(25),10,12,14,16,19(24),20,22-undecaene
CID 161111801
27-(4-tert-butyl-2-phenylphenyl)-N,N-diphenyl-2,27-diaza-1-boranonacyclo[16.15.1.12,13.03,12.04,9.019,24.026,34.028,33.017,35]pentatriaconta-3(12),4,6,8,10,13(35),14,16,18(34),19,21,23,25,28(33),29,31-hexadecaen-31-amine
CID 174126989
4,18-ditert-butyl-8-(4-tert-butylphenyl)-11-methyl-14-naphthalen-1-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 167359847
19,26-ditert-butyl-22-(3-chlorophenyl)-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.05,10.012,30.023,28.029,31]hentriaconta-2(11),3,5,7,9,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaene
CID 171468836
34-benzo[c]carbazol-7-yl-27-tert-butyl-31-(4-tert-butylphenyl)-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25(30),26,28,32,34-heptadecaene
CID 176826128
25-naphthalen-1-yl-22-thia-1,25-diaza-36-boradecacyclo[18.16.1.121,24.02,11.05,10.012,37.013,18.026,35.027,32.036,38]octatriaconta-2(11),3,5,7,9,12(37),13,15,17,19,21(38),23,26(35),27,29,31,33-heptadecaene
CID 177096869
4-tert-butyl-8-(4-tert-butylphenyl)-17-oxa-8,32-diaza-1-boranonacyclo[18.12.1.121,25.02,7.09,33.010,18.011,16.026,31.032,34]tetratriaconta-2(7),3,5,9(33),10(18),11,13,15,19,21,23,25(34),26,28,30-pentadecaene
CID 168775632
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-tert-butyl-2-pyren-1-ylphenyl)-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 177085355
4,18-ditert-butyl-8-(4-tert-butylphenyl)-14-naphthalen-2-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 163415726

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene?
The IUPAC name of 25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene (CID 177096844) is 25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene.
What is the SMILES notation for 25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene?
The canonical SMILES for 25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2csc4-c2cccc4c5ccc6ccccc6c5n3c24)cc1.
What is the InChIKey of 25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene?
The InChIKey is XDVMOZRDNIMHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35BN2S/c1-39(2,3)25-15-18-27(19-16-25)42-33-21-17-26(40(4,5)6)22-32(33)41-35-34(42)23-44-38(35)31-13-9-12-29-30-20-14-24-10-7-8-11-28(24)36(30)43(41)37(29)31/h7-23H,1-6H3.
What are the key properties of 25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene?
25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene has a molecular weight of 586.61 g/mol, XLogP of 10.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 25-tert-butyl-21-(4-tert-butylphenyl)-18-thia-1,21-diaza-28-boraoctacyclo[14.12.1.117,20.02,11.03,8.012,29.022,27.028,30]triaconta-2(11),3,5,7,9,12(29),13,15,17(30),19,22(27),23,25-tridecaene is sourced from PubChem (CID 177096844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).