21-[4-(9,9-dimethylfluoren-3-yl)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 176627272

About 21-[4-(9,9-dimethylfluoren-3-yl)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-[4-(9,9-dimethylfluoren-3-yl)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 176627272) has the molecular formula C41H28N2S and a molecular weight of 580.76 g/mol. Its IUPAC name is 21-[4-(9,9-dimethylfluoren-3-yl)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-[4-(9,9-dimethylfluoren-3-yl)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: 176627272
• Molecular Formula: C41H28N2S
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.20
• IUPAC Name: 21-[4-(9,9-dimethylfluoren-3-yl)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(-c3ccc(-n4c5ccccc5c5c6cccc7c6n(c54)-c4ccccc4S7)cc3)ccc21
• InChI: InChI=1S/C41H28N2S/c1-41(2)32-13-5-3-10-28(32)31-24-26(20-23-33(31)41)25-18-21-27(22-19-25)42-34-14-6-4-11-29(34)38-30-12-9-17-37-39(30)43(40(38)42)35-15-7-8-16-36(35)44-37/h3-24H,1-2H3
• InChIKey: ZUQFLPSKZNUTHC-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-[4-(9,9-dimethylfluoren-3-yl)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-[4-(9,9-dimethylfluoren-3-yl)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 176627272) is 21-[4-(9,9-dimethylfluoren-3-yl)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-[4-(9,9-dimethylfluoren-3-yl)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-[4-(9,9-dimethylfluoren-3-yl)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(-c3ccc(-n4c5ccccc5c5c6cccc7c6n(c54)-c4ccccc4S7)cc3)ccc21.

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

What are the key properties of 21-[4-(9,9-dimethylfluoren-3-yl)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-[4-(9,9-dimethylfluoren-3-yl)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-[4-(9,9-dimethylfluoren-3-yl)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 176627272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).