10,28-dithia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene

About 10,28-dithia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene

10,28-dithia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene (PubChem CID 174015490) has the molecular formula C38H19BN2S2 and a molecular weight of 578.53 g/mol. Its IUPAC name is 10,28-dithia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene.

Molecular Properties

Compound Name	10,28-dithia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene
PubChem CID	174015490
Molecular Formula	C38H19BN2S2
Molecular Weight	578.53 g/mol
Exact Mass	578.11
IUPAC Name	10,28-dithia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene
SMILES	c1ccc2c3c4c(cc2c1)-c1cccc2c5sc6ccccc6c5n(c12)B4c1cccc2c4c5ccccc5sc4n-3c12
InChI	InChI=1S/C38H19BN2S2/c1-2-10-21-20(9-1)19-27-22-13-7-15-26-33(22)41(36-24-12-4-6-18-30(24)42-37(26)36)39-28-16-8-14-25-31-23-11-3-5-17-29(23)43-38(31)40(34(25)28)35(21)32(27)39/h1-19H
InChIKey	FUEXDZUXYCSIOB-UHFFFAOYSA-N
XLogP	9.42
TPSA	9.86 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.53
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 10,28-dithia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene?

The IUPAC name of 10,28-dithia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene (CID 174015490) is 10,28-dithia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene.

What is the SMILES notation for 10,28-dithia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene?

The canonical SMILES for 10,28-dithia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene is c1ccc2c3c4c(cc2c1)-c1cccc2c5sc6ccccc6c5n(c12)B4c1cccc2c4c5ccccc5sc4n-3c12.

What is the InChIKey of 10,28-dithia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene?

The InChIKey is FUEXDZUXYCSIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19BN2S2/c1-2-10-21-20(9-1)19-27-22-13-7-15-26-33(22)41(36-24-12-4-6-18-30(24)42-37(26)36)39-28-16-8-14-25-31-23-11-3-5-17-29(23)43-38(31)40(34(25)28)35(21)32(27)39/h1-19H.

What are the key properties of 10,28-dithia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene?

10,28-dithia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene has a molecular weight of 578.53 g/mol, XLogP of 9.42, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10,28-dithia-2,26-diaza-1-boradodecacyclo[23.15.1.12,12.126,36.03,11.04,9.017,41.019,24.027,35.029,34.016,43.040,42]tritetraconta-3(11),4,6,8,12(43),13,15,17,19,21,23,25(41),27(35),29,31,33,36,38,40(42)-nonadecaene is sourced from PubChem (CID 174015490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).