19-dibenzothiophen-3-yl-12,12-dimethyl-27-oxa-1,5-diaza-2-boradecacyclo[20.11.1.15,13.02,7.03,21.04,18.06,11.026,34.028,33.017,35]pentatriaconta-3,6,8,10,13,15,17(35),18,20,22(34),23,25,28,30,32-pentadecaene

C45H27BN2OS — CID 174113513

About 19-dibenzothiophen-3-yl-12,12-dimethyl-27-oxa-1,5-diaza-2-boradecacyclo[20.11.1.15,13.02,7.03,21.04,18.06,11.026,34.028,33.017,35]pentatriaconta-3,6,8,10,13,15,17(35),18,20,22(34),23,25,28,30,32-pentadecaene

19-dibenzothiophen-3-yl-12,12-dimethyl-27-oxa-1,5-diaza-2-boradecacyclo[20.11.1.15,13.02,7.03,21.04,18.06,11.026,34.028,33.017,35]pentatriaconta-3,6,8,10,13,15,17(35),18,20,22(34),23,25,28,30,32-pentadecaene (PubChem CID 174113513) has the molecular formula C45H27BN2OS and a molecular weight of 654.60 g/mol. Its IUPAC name is 19-dibenzothiophen-3-yl-12,12-dimethyl-27-oxa-1,5-diaza-2-boradecacyclo[20.11.1.15,13.02,7.03,21.04,18.06,11.026,34.028,33.017,35]pentatriaconta-3,6,8,10,13,15,17(35),18,20,22(34),23,25,28,30,32-pentadecaene.

Molecular Properties

• Compound Name: 19-dibenzothiophen-3-yl-12,12-dimethyl-27-oxa-1,5-diaza-2-boradecacyclo[20.11.1.15,13.02,7.03,21.04,18.06,11.026,34.028,33.017,35]pentatriaconta-3,6,8,10,13,15,17(35),18,20,22(34),23,25,28,30,32-pentadecaene
• PubChem CID: 174113513
• Molecular Formula: C45H27BN2OS
• Molecular Weight: 654.60 g/mol
• Exact Mass: 654.19
• IUPAC Name: 19-dibenzothiophen-3-yl-12,12-dimethyl-27-oxa-1,5-diaza-2-boradecacyclo[20.11.1.15,13.02,7.03,21.04,18.06,11.026,34.028,33.017,35]pentatriaconta-3,6,8,10,13,15,17(35),18,20,22(34),23,25,28,30,32-pentadecaene
• SMILES: CC1(C)c2cccc3c2-n2c4c1cccc4c1c(-c4ccc5c(c4)sc4ccccc45)cc4c(c12)B3N1c2ccccc2Oc2cccc-4c21
• InChI: InChI=1S/C45H27BN2OS/c1-45(2)31-13-7-12-28-39-29(24-20-21-26-25-10-3-6-19-37(25)50-38(26)22-24)23-30-27-11-8-18-36-42(27)48(34-16-4-5-17-35(34)49-36)46-33-15-9-14-32(45)43(33)47(41(28)31)44(39)40(30)46/h3-23H,1-2H3
• InChIKey: BKOXWQCWOMLKQB-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 17.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.60
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-dibenzothiophen-3-yl-12,12-dimethyl-27-oxa-1,5-diaza-2-boradecacyclo[20.11.1.15,13.02,7.03,21.04,18.06,11.026,34.028,33.017,35]pentatriaconta-3,6,8,10,13,15,17(35),18,20,22(34),23,25,28,30,32-pentadecaene?

The IUPAC name of 19-dibenzothiophen-3-yl-12,12-dimethyl-27-oxa-1,5-diaza-2-boradecacyclo[20.11.1.15,13.02,7.03,21.04,18.06,11.026,34.028,33.017,35]pentatriaconta-3,6,8,10,13,15,17(35),18,20,22(34),23,25,28,30,32-pentadecaene (CID 174113513) is 19-dibenzothiophen-3-yl-12,12-dimethyl-27-oxa-1,5-diaza-2-boradecacyclo[20.11.1.15,13.02,7.03,21.04,18.06,11.026,34.028,33.017,35]pentatriaconta-3,6,8,10,13,15,17(35),18,20,22(34),23,25,28,30,32-pentadecaene.

What is the SMILES notation for 19-dibenzothiophen-3-yl-12,12-dimethyl-27-oxa-1,5-diaza-2-boradecacyclo[20.11.1.15,13.02,7.03,21.04,18.06,11.026,34.028,33.017,35]pentatriaconta-3,6,8,10,13,15,17(35),18,20,22(34),23,25,28,30,32-pentadecaene?

The canonical SMILES for 19-dibenzothiophen-3-yl-12,12-dimethyl-27-oxa-1,5-diaza-2-boradecacyclo[20.11.1.15,13.02,7.03,21.04,18.06,11.026,34.028,33.017,35]pentatriaconta-3,6,8,10,13,15,17(35),18,20,22(34),23,25,28,30,32-pentadecaene is CC1(C)c2cccc3c2-n2c4c1cccc4c1c(-c4ccc5c(c4)sc4ccccc45)cc4c(c12)B3N1c2ccccc2Oc2cccc-4c21.

What is the InChIKey of 19-dibenzothiophen-3-yl-12,12-dimethyl-27-oxa-1,5-diaza-2-boradecacyclo[20.11.1.15,13.02,7.03,21.04,18.06,11.026,34.028,33.017,35]pentatriaconta-3,6,8,10,13,15,17(35),18,20,22(34),23,25,28,30,32-pentadecaene?

The InChIKey is BKOXWQCWOMLKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27BN2OS/c1-45(2)31-13-7-12-28-39-29(24-20-21-26-25-10-3-6-19-37(25)50-38(26)22-24)23-30-27-11-8-18-36-42(27)48(34-16-4-5-17-35(34)49-36)46-33-15-9-14-32(45)43(33)47(41(28)31)44(39)40(30)46/h3-23H,1-2H3.

What are the key properties of 19-dibenzothiophen-3-yl-12,12-dimethyl-27-oxa-1,5-diaza-2-boradecacyclo[20.11.1.15,13.02,7.03,21.04,18.06,11.026,34.028,33.017,35]pentatriaconta-3,6,8,10,13,15,17(35),18,20,22(34),23,25,28,30,32-pentadecaene?

19-dibenzothiophen-3-yl-12,12-dimethyl-27-oxa-1,5-diaza-2-boradecacyclo[20.11.1.15,13.02,7.03,21.04,18.06,11.026,34.028,33.017,35]pentatriaconta-3,6,8,10,13,15,17(35),18,20,22(34),23,25,28,30,32-pentadecaene has a molecular weight of 654.60 g/mol, XLogP of 10.80, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 19-dibenzothiophen-3-yl-12,12-dimethyl-27-oxa-1,5-diaza-2-boradecacyclo[20.11.1.15,13.02,7.03,21.04,18.06,11.026,34.028,33.017,35]pentatriaconta-3,6,8,10,13,15,17(35),18,20,22(34),23,25,28,30,32-pentadecaene is sourced from PubChem (CID 174113513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).