14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene

C43H32BN3S — CID 171418540

IUPAC14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene
SMILESCC1(C)N(c2ccccc2)c2cccc3c2N1c1cccc2c1B3c1sc(-c3ccccc3)c(-c3ccccc3)c1N2c1ccccc1
InChIInChI=1S/C43H32BN3S/c1-43(2)46(32-23-13-6-14-24-32)36-28-15-25-33-39(36)47(43)35-27-16-26-34-38(35)44(33)42-40(45(34)31-21-11-5-12-22-31)37(29-17-7-3-8-18-29)41(48-42)30-19-9-4-10-20-30/h3-28H,1-2H3
InChIKeyIMOGDBZPKWILMZ-UHFFFAOYSA-N
MW633.63 g/mol
LogP9.72
Rot. Bonds4

About 14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene

14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene (PubChem CID 171418540) has the molecular formula C43H32BN3S and a molecular weight of 633.63 g/mol. Its IUPAC name is 14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene.

Molecular Properties

Compound Name14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene
PubChem CID171418540
Molecular FormulaC43H32BN3S
Molecular Weight633.63 g/mol
Exact Mass633.24
IUPAC Name14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene
SMILESCC1(C)N(c2ccccc2)c2cccc3c2N1c1cccc2c1B3c1sc(-c3ccccc3)c(-c3ccccc3)c1N2c1ccccc1
InChIInChI=1S/C43H32BN3S/c1-43(2)46(32-23-13-6-14-24-32)36-28-15-25-33-39(36)47(43)35-27-16-26-34-38(35)44(33)42-40(45(34)31-21-11-5-12-22-31)37(29-17-7-3-8-18-29)41(48-42)30-19-9-4-10-20-30/h3-28H,1-2H3
InChIKeyIMOGDBZPKWILMZ-UHFFFAOYSA-N
XLogP9.72
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.63
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene with MolForge

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Related Compounds

4,5,13-triphenyl-3,7-dithia-13-aza-1-borapentacyclo[10.7.1.02,6.08,20.014,19]icosa-2(6),4,8,10,12(20),14,16,18-octaene
CID 169041517
14-N,14-N,24-N,24-N,8,9,11,17,27-nonakis-phenyl-21-oxa-7-thia-11,17,27-triaza-1,5-diboranonacyclo[20.11.1.15,12.02,20.04,18.06,10.026,34.028,33.016,35]pentatriaconta-2,4(18),6(10),8,12,14,16(35),19,22,24,26(34),28,30,32-tetradecaene-14,24-diamine
CID 169046153
14,14,20,20-tetramethyl-6,8,19-triphenyl-8,19,21-triaza-1-boraheptacyclo[11.10.1.02,7.03,21.09,24.015,23.018,22]tetracosa-2,4,6,9,11,13(24),15(23),16,18(22)-nonaene
CID 171418595
18,23-dimethyl-11-phenyl-3-thia-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene
CID 147941700
9,9-dimethyl-18-phenyl-17-thia-2-aza-15-boraoctacyclo[13.12.1.12,10.116,19.03,8.024,28.014,30.023,29]triaconta-1(27),3,5,7,10,12,14(30),16(29),18,20,22,24(28),25-tridecaene
CID 174091618
8,14-diphenyl-18-(trideuteriomethyl)-22-thia-8,14,20-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16(21),17,19-decaene
CID 164806713
11-cyclohexyl-15,15-dimethyl-16-phenyl-8-pyridin-2-yl-8,14,16-triaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9(22),10,12,17,19,21(23)-nonaene
CID 171418526
CID 171418616
CID 171418616
9,13,32,35-tetraphenyl-41-thia-13,19,26,32-tetraza-1,6-diboraundecacyclo[25.11.1.12,5.16,14.03,26.04,19.07,12.020,25.031,39.033,38.018,40]hentetraconta-2,4,7(12),8,10,14(40),15,17,20,22,24,27,29,31(39),33(38),34,36-heptadecaene
CID 162739406
15,21-diphenyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
CID 164803556
5,5,8,8,23,23,26,26-octamethyl-18-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaene
CID 167371336
8,14-diphenyl-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 162505107

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene?
The IUPAC name of 14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene (CID 171418540) is 14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene.
What is the SMILES notation for 14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene?
The canonical SMILES for 14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene is CC1(C)N(c2ccccc2)c2cccc3c2N1c1cccc2c1B3c1sc(-c3ccccc3)c(-c3ccccc3)c1N2c1ccccc1.
What is the InChIKey of 14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene?
The InChIKey is IMOGDBZPKWILMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32BN3S/c1-43(2)46(32-23-13-6-14-24-32)36-28-15-25-33-39(36)47(43)35-27-16-26-34-38(35)44(33)42-40(45(34)31-21-11-5-12-22-31)37(29-17-7-3-8-18-29)41(48-42)30-19-9-4-10-20-30/h3-28H,1-2H3.
What are the key properties of 14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene?
14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene has a molecular weight of 633.63 g/mol, XLogP of 9.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-4,5,7,15-tetraphenyl-3-thia-7,13,15-triaza-1-borahexacyclo[10.8.1.113,16.02,6.08,21.020,22]docosa-2(6),4,8(21),9,11,16,18,20(22)-octaene is sourced from PubChem (CID 171418540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).