6-dibenzothiophen-4-yl-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4(9),5,7,12,14(22),16,18,20-decaene

C41H28N2S — CID 90270224

About 6-dibenzothiophen-4-yl-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4(9),5,7,12,14(22),16,18,20-decaene

6-dibenzothiophen-4-yl-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4(9),5,7,12,14(22),16,18,20-decaene (PubChem CID 90270224) has the molecular formula C41H28N2S and a molecular weight of 580.76 g/mol. Its IUPAC name is 6-dibenzothiophen-4-yl-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4(9),5,7,12,14(22),16,18,20-decaene.

Molecular Properties

• Compound Name: 6-dibenzothiophen-4-yl-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4(9),5,7,12,14(22),16,18,20-decaene
• PubChem CID: 90270224
• Molecular Formula: C41H28N2S
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.20
• IUPAC Name: 6-dibenzothiophen-4-yl-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4(9),5,7,12,14(22),16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2c1c1cc3[nH]c4ccc(-c5cccc6c5sc5ccccc56)cc4c3cc1n2-c1ccccc1
• InChI: InChI=1S/C41H28N2S/c1-41(2)33-17-8-6-14-29(33)39-38(41)32-22-35-31(23-36(32)43(39)25-11-4-3-5-12-25)30-21-24(19-20-34(30)42-35)26-15-10-16-28-27-13-7-9-18-37(27)44-40(26)28/h3-23,42H,1-2H3
• InChIKey: TWJDPNJSOXYVFP-UHFFFAOYSA-N
• XLogP: 11.61
• TPSA: 20.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 6-dibenzothiophen-4-yl-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4(9),5,7,12,14(22),16,18,20-decaene?

The IUPAC name of 6-dibenzothiophen-4-yl-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4(9),5,7,12,14(22),16,18,20-decaene (CID 90270224) is 6-dibenzothiophen-4-yl-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4(9),5,7,12,14(22),16,18,20-decaene.

What is the SMILES notation for 6-dibenzothiophen-4-yl-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4(9),5,7,12,14(22),16,18,20-decaene?

The canonical SMILES for 6-dibenzothiophen-4-yl-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4(9),5,7,12,14(22),16,18,20-decaene is CC1(C)c2ccccc2-c2c1c1cc3[nH]c4ccc(-c5cccc6c5sc5ccccc56)cc4c3cc1n2-c1ccccc1.

What is the InChIKey of 6-dibenzothiophen-4-yl-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4(9),5,7,12,14(22),16,18,20-decaene?

The InChIKey is TWJDPNJSOXYVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N2S/c1-41(2)33-17-8-6-14-29(33)39-38(41)32-22-35-31(23-36(32)43(39)25-11-4-3-5-12-25)30-21-24(19-20-34(30)42-35)26-15-10-16-28-27-13-7-9-18-37(27)44-40(26)28/h3-23,42H,1-2H3.

What are the key properties of 6-dibenzothiophen-4-yl-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4(9),5,7,12,14(22),16,18,20-decaene?

6-dibenzothiophen-4-yl-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4(9),5,7,12,14(22),16,18,20-decaene has a molecular weight of 580.76 g/mol, XLogP of 11.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-dibenzothiophen-4-yl-15,15-dimethyl-23-phenyl-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1,3(11),4(9),5,7,12,14(22),16,18,20-decaene is sourced from PubChem (CID 90270224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).