17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene

C45H30BN3S2 — CID 140856065

About 17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene

17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene (PubChem CID 140856065) has the molecular formula C45H30BN3S2 and a molecular weight of 687.70 g/mol. Its IUPAC name is 17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene.

Molecular Properties

• Compound Name: 17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
• PubChem CID: 140856065
• Molecular Formula: C45H30BN3S2
• Molecular Weight: 687.70 g/mol
• Exact Mass: 687.20
• IUPAC Name: 17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
• SMILES: CC1(C)c2ccccc2N(c2cc3c4c(c2)N2c5ccccc5Sc5cccc(c52)B4c2cccc4c2N3c2ccccc2S4)c2ccccc21
• InChI: InChI=1S/C45H30BN3S2/c1-45(2)28-13-3-5-17-32(28)47(33-18-6-4-14-29(33)45)27-25-36-42-37(26-27)49-35-20-8-10-22-39(35)51-41-24-12-16-31(44(41)49)46(42)30-15-11-23-40-43(30)48(36)34-19-7-9-21-38(34)50-40/h3-26H,1-2H3
• InChIKey: AUXSHFDKCQJHMK-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 9.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.70
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene?

The IUPAC name of 17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene (CID 140856065) is 17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene.

What is the SMILES notation for 17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene?

The canonical SMILES for 17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene is CC1(C)c2ccccc2N(c2cc3c4c(c2)N2c5ccccc5Sc5cccc(c52)B4c2cccc4c2N3c2ccccc2S4)c2ccccc21.

What is the InChIKey of 17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene?

The InChIKey is AUXSHFDKCQJHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30BN3S2/c1-45(2)28-13-3-5-17-32(28)47(33-18-6-4-14-29(33)45)27-25-36-42-37(26-27)49-35-20-8-10-22-39(35)51-41-24-12-16-31(44(41)49)46(42)30-15-11-23-40-43(30)48(36)34-19-7-9-21-38(34)50-40/h3-26H,1-2H3.

What are the key properties of 17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene?

17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene has a molecular weight of 687.70 g/mol, XLogP of 10.81, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene is sourced from PubChem (CID 140856065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).