21-(9,9-dimethylfluoren-3-yl)-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

C41H28N2S — CID 176627657

About 21-(9,9-dimethylfluoren-3-yl)-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene

21-(9,9-dimethylfluoren-3-yl)-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627657) has the molecular formula C41H28N2S and a molecular weight of 580.76 g/mol. Its IUPAC name is 21-(9,9-dimethylfluoren-3-yl)-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 21-(9,9-dimethylfluoren-3-yl)-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• PubChem CID: 176627657
• Molecular Formula: C41H28N2S
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.20
• IUPAC Name: 21-(9,9-dimethylfluoren-3-yl)-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• SMILES: CC1(C)c2ccccc2-c2cc(-n3c4cccc(-c5ccccc5)c4c4c5cccc6c5n(c43)-c3ccccc3S6)ccc21
• InChI: InChI=1S/C41H28N2S/c1-41(2)31-17-7-6-14-28(31)30-24-26(22-23-32(30)41)42-34-19-10-15-27(25-12-4-3-5-13-25)37(34)38-29-16-11-21-36-39(29)43(40(38)42)33-18-8-9-20-35(33)44-36/h3-24H,1-2H3
• InChIKey: MFTNOGUANHTQEP-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 21-(9,9-dimethylfluoren-3-yl)-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The IUPAC name of 21-(9,9-dimethylfluoren-3-yl)-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (CID 176627657) is 21-(9,9-dimethylfluoren-3-yl)-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

What is the SMILES notation for 21-(9,9-dimethylfluoren-3-yl)-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

The canonical SMILES for 21-(9,9-dimethylfluoren-3-yl)-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is CC1(C)c2ccccc2-c2cc(-n3c4cccc(-c5ccccc5)c4c4c5cccc6c5n(c43)-c3ccccc3S6)ccc21.

What is the InChIKey of 21-(9,9-dimethylfluoren-3-yl)-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

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

What are the key properties of 21-(9,9-dimethylfluoren-3-yl)-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene?

21-(9,9-dimethylfluoren-3-yl)-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 580.76 g/mol, XLogP of 11.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(9,9-dimethylfluoren-3-yl)-16-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).