5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C36H27NS — CID 70886065

About 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 70886065) has the molecular formula C36H27NS and a molecular weight of 505.69 g/mol. Its IUPAC name is 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 70886065
• Molecular Formula: C36H27NS
• Molecular Weight: 505.69 g/mol
• Exact Mass: 505.19
• IUPAC Name: 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: CC1(C)c2cccc3c2-n2c4c1cccc4c1cc(-c4cccc5sc6ccccc6c45)cc(c12)C3(C)C
• InChI: InChI=1S/C36H27NS/c1-35(2)25-13-7-12-22-24-18-20(21-11-8-17-30-31(21)23-10-5-6-16-29(23)38-30)19-28-33(24)37(32(22)25)34-26(35)14-9-15-27(34)36(28,3)4/h5-19H,1-4H3
• InChIKey: MRAXABOBSDPFHO-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.69
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 70886065) is 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC1(C)c2cccc3c2-n2c4c1cccc4c1cc(-c4cccc5sc6ccccc6c45)cc(c12)C3(C)C.

What is the InChIKey of 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is MRAXABOBSDPFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27NS/c1-35(2)25-13-7-12-22-24-18-20(21-11-8-17-30-31(21)23-10-5-6-16-29(23)38-30)19-28-33(24)37(32(22)25)34-26(35)14-9-15-27(34)36(28,3)4/h5-19H,1-4H3.

What are the key properties of 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 505.69 g/mol, XLogP of 10.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-dibenzothiophen-1-yl-8,8,14,14-tetramethyl-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 70886065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).