7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene

C41H27NS — CID 118602496

About 7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene

7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene (PubChem CID 118602496) has the molecular formula C41H27NS and a molecular weight of 565.74 g/mol. Its IUPAC name is 7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene.

Molecular Properties

• Compound Name: 7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene
• PubChem CID: 118602496
• Molecular Formula: C41H27NS
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.19
• IUPAC Name: 7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene
• SMILES: CC1(C)c2ccccc2-c2sc3c(ccc4c5cc6c7ccccc7c7ccccc7c6cc5n(-c5ccccc5)c43)c21
• InChI: InChI=1S/C41H27NS/c1-41(2)35-19-11-10-18-30(35)39-37(41)31-21-20-29-34-22-32-27-16-8-6-14-25(27)26-15-7-9-17-28(26)33(32)23-36(34)42(38(29)40(31)43-39)24-12-4-3-5-13-24/h3-23H,1-2H3
• InChIKey: VQNNBUMUVMBAST-UHFFFAOYSA-N
• XLogP: 11.76
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	11.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene?

The IUPAC name of 7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene (CID 118602496) is 7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene.

What is the SMILES notation for 7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene?

The canonical SMILES for 7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene is CC1(C)c2ccccc2-c2sc3c(ccc4c5cc6c7ccccc7c7ccccc7c6cc5n(-c5ccccc5)c43)c21.

What is the InChIKey of 7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene?

The InChIKey is VQNNBUMUVMBAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27NS/c1-41(2)35-19-11-10-18-30(35)39-37(41)31-21-20-29-34-22-32-27-16-8-6-14-25(27)26-15-7-9-17-28(26)33(32)23-36(34)42(38(29)40(31)43-39)24-12-4-3-5-13-24/h3-23H,1-2H3.

What are the key properties of 7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene?

7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene has a molecular weight of 565.74 g/mol, XLogP of 11.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene is sourced from PubChem (CID 118602496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).