21-(9,9-dimethylfluoren-3-yl)-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

C35H24N2S — CID 176627345

About 21-(9,9-dimethylfluoren-3-yl)-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)-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 176627345) has the molecular formula C35H24N2S and a molecular weight of 504.66 g/mol. Its IUPAC name is 21-(9,9-dimethylfluoren-3-yl)-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)-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: 176627345
• Molecular Formula: C35H24N2S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.17
• IUPAC Name: 21-(9,9-dimethylfluoren-3-yl)-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(-n3c4ccccc4c4c5cccc6c5n(c43)-c3ccccc3S6)ccc21
• InChI: InChI=1S/C35H24N2S/c1-35(2)26-13-5-3-10-22(26)25-20-21(18-19-27(25)35)36-28-14-6-4-11-23(28)32-24-12-9-17-31-33(24)37(34(32)36)29-15-7-8-16-30(29)38-31/h3-20H,1-2H3
• InChIKey: DEEUWWBNEZFMQU-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	9.50
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)-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)-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 176627345) is 21-(9,9-dimethylfluoren-3-yl)-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)-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)-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(-n3c4ccccc4c4c5cccc6c5n(c43)-c3ccccc3S6)ccc21.

What is the InChIKey of 21-(9,9-dimethylfluoren-3-yl)-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 DEEUWWBNEZFMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2S/c1-35(2)26-13-5-3-10-22(26)25-20-21(18-19-27(25)35)36-28-14-6-4-11-23(28)32-24-12-9-17-31-33(24)37(34(32)36)29-15-7-8-16-30(29)38-31/h3-20H,1-2H3.

What are the key properties of 21-(9,9-dimethylfluoren-3-yl)-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)-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 504.66 g/mol, XLogP of 9.50, 1 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)-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 176627345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).