10,10-dimethyl-35-thia-2-aza-1-boradodecacyclo[23.16.1.12,12.126,37.03,11.04,9.017,42.018,23.028,36.029,34.016,44.041,43]tetratetraconta-3(11),4,6,8,12(44),13,15,17(42),18,20,22,24,28(36),29,31,33,37,39,41(43)-nonadecaene

C43H28BNS — CID 174015531

About 10,10-dimethyl-35-thia-2-aza-1-boradodecacyclo[23.16.1.12,12.126,37.03,11.04,9.017,42.018,23.028,36.029,34.016,44.041,43]tetratetraconta-3(11),4,6,8,12(44),13,15,17(42),18,20,22,24,28(36),29,31,33,37,39,41(43)-nonadecaene

10,10-dimethyl-35-thia-2-aza-1-boradodecacyclo[23.16.1.12,12.126,37.03,11.04,9.017,42.018,23.028,36.029,34.016,44.041,43]tetratetraconta-3(11),4,6,8,12(44),13,15,17(42),18,20,22,24,28(36),29,31,33,37,39,41(43)-nonadecaene (PubChem CID 174015531) has the molecular formula C43H28BNS and a molecular weight of 601.58 g/mol. Its IUPAC name is 10,10-dimethyl-35-thia-2-aza-1-boradodecacyclo[23.16.1.12,12.126,37.03,11.04,9.017,42.018,23.028,36.029,34.016,44.041,43]tetratetraconta-3(11),4,6,8,12(44),13,15,17(42),18,20,22,24,28(36),29,31,33,37,39,41(43)-nonadecaene.

Molecular Properties

• Compound Name: 10,10-dimethyl-35-thia-2-aza-1-boradodecacyclo[23.16.1.12,12.126,37.03,11.04,9.017,42.018,23.028,36.029,34.016,44.041,43]tetratetraconta-3(11),4,6,8,12(44),13,15,17(42),18,20,22,24,28(36),29,31,33,37,39,41(43)-nonadecaene
• PubChem CID: 174015531
• Molecular Formula: C43H28BNS
• Molecular Weight: 601.58 g/mol
• Exact Mass: 601.20
• IUPAC Name: 10,10-dimethyl-35-thia-2-aza-1-boradodecacyclo[23.16.1.12,12.126,37.03,11.04,9.017,42.018,23.028,36.029,34.016,44.041,43]tetratetraconta-3(11),4,6,8,12(44),13,15,17(42),18,20,22,24,28(36),29,31,33,37,39,41(43)-nonadecaene
• SMILES: CC1(C)c2ccccc2-c2c1c1cccc3c1n2B1c2cccc4c2C(Cc2c-4sc4ccccc24)c2cc4ccccc4c-3c21
• InChI: InChI=1S/C43H28BNS/c1-43(2)33-18-7-5-14-26(33)41-38(43)29-17-9-15-27-37-24-12-4-3-11-23(24)21-31-30-22-32-25-13-6-8-20-35(25)46-42(32)28-16-10-19-34(36(28)30)44(39(31)37)45(41)40(27)29/h3-21,30H,22H2,1-2H3
• InChIKey: AMIVLJFJANHWPW-UHFFFAOYSA-N
• XLogP: 9.62
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.58
LogP ≤ 5	9.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-35-thia-2-aza-1-boradodecacyclo[23.16.1.12,12.126,37.03,11.04,9.017,42.018,23.028,36.029,34.016,44.041,43]tetratetraconta-3(11),4,6,8,12(44),13,15,17(42),18,20,22,24,28(36),29,31,33,37,39,41(43)-nonadecaene?

The IUPAC name of 10,10-dimethyl-35-thia-2-aza-1-boradodecacyclo[23.16.1.12,12.126,37.03,11.04,9.017,42.018,23.028,36.029,34.016,44.041,43]tetratetraconta-3(11),4,6,8,12(44),13,15,17(42),18,20,22,24,28(36),29,31,33,37,39,41(43)-nonadecaene (CID 174015531) is 10,10-dimethyl-35-thia-2-aza-1-boradodecacyclo[23.16.1.12,12.126,37.03,11.04,9.017,42.018,23.028,36.029,34.016,44.041,43]tetratetraconta-3(11),4,6,8,12(44),13,15,17(42),18,20,22,24,28(36),29,31,33,37,39,41(43)-nonadecaene.

What is the SMILES notation for 10,10-dimethyl-35-thia-2-aza-1-boradodecacyclo[23.16.1.12,12.126,37.03,11.04,9.017,42.018,23.028,36.029,34.016,44.041,43]tetratetraconta-3(11),4,6,8,12(44),13,15,17(42),18,20,22,24,28(36),29,31,33,37,39,41(43)-nonadecaene?

The canonical SMILES for 10,10-dimethyl-35-thia-2-aza-1-boradodecacyclo[23.16.1.12,12.126,37.03,11.04,9.017,42.018,23.028,36.029,34.016,44.041,43]tetratetraconta-3(11),4,6,8,12(44),13,15,17(42),18,20,22,24,28(36),29,31,33,37,39,41(43)-nonadecaene is CC1(C)c2ccccc2-c2c1c1cccc3c1n2B1c2cccc4c2C(Cc2c-4sc4ccccc24)c2cc4ccccc4c-3c21.

What is the InChIKey of 10,10-dimethyl-35-thia-2-aza-1-boradodecacyclo[23.16.1.12,12.126,37.03,11.04,9.017,42.018,23.028,36.029,34.016,44.041,43]tetratetraconta-3(11),4,6,8,12(44),13,15,17(42),18,20,22,24,28(36),29,31,33,37,39,41(43)-nonadecaene?

The InChIKey is AMIVLJFJANHWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28BNS/c1-43(2)33-18-7-5-14-26(33)41-38(43)29-17-9-15-27-37-24-12-4-3-11-23(24)21-31-30-22-32-25-13-6-8-20-35(25)46-42(32)28-16-10-19-34(36(28)30)44(39(31)37)45(41)40(27)29/h3-21,30H,22H2,1-2H3.

What are the key properties of 10,10-dimethyl-35-thia-2-aza-1-boradodecacyclo[23.16.1.12,12.126,37.03,11.04,9.017,42.018,23.028,36.029,34.016,44.041,43]tetratetraconta-3(11),4,6,8,12(44),13,15,17(42),18,20,22,24,28(36),29,31,33,37,39,41(43)-nonadecaene?

10,10-dimethyl-35-thia-2-aza-1-boradodecacyclo[23.16.1.12,12.126,37.03,11.04,9.017,42.018,23.028,36.029,34.016,44.041,43]tetratetraconta-3(11),4,6,8,12(44),13,15,17(42),18,20,22,24,28(36),29,31,33,37,39,41(43)-nonadecaene has a molecular weight of 601.58 g/mol, XLogP of 9.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-35-thia-2-aza-1-boradodecacyclo[23.16.1.12,12.126,37.03,11.04,9.017,42.018,23.028,36.029,34.016,44.041,43]tetratetraconta-3(11),4,6,8,12(44),13,15,17(42),18,20,22,24,28(36),29,31,33,37,39,41(43)-nonadecaene is sourced from PubChem (CID 174015531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).