21-[3-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-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

C49H32N4S — CID 176627947

About 21-[3-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-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-[3-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-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 176627947) has the molecular formula C49H32N4S and a molecular weight of 708.89 g/mol. Its IUPAC name is 21-[3-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-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-[3-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-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: 176627947
• Molecular Formula: C49H32N4S
• Molecular Weight: 708.89 g/mol
• Exact Mass: 708.23
• IUPAC Name: 21-[3-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-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(-c3nc(-c4cccc(-n5c6ccccc6c6c7cccc8c7n(c65)-c5ccccc5S8)c4)nc4ccccc34)ccc21
• InChI: InChI=1S/C49H32N4S/c1-49(2)37-19-6-3-15-32(37)36-28-29(25-26-38(36)49)45-33-16-4-7-20-39(33)50-47(51-45)30-13-11-14-31(27-30)52-40-21-8-5-17-34(40)44-35-18-12-24-43-46(35)53(48(44)52)41-22-9-10-23-42(41)54-43/h3-28H,1-2H3
• InChIKey: QSGOLYFDQQRWOF-UHFFFAOYSA-N
• XLogP: 12.78
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.89
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 21-[3-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-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-[3-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-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 176627947) is 21-[3-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-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-[3-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-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-[3-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-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(-c3nc(-c4cccc(-n5c6ccccc6c6c7cccc8c7n(c65)-c5ccccc5S8)c4)nc4ccccc34)ccc21.

What is the InChIKey of 21-[3-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-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 QSGOLYFDQQRWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N4S/c1-49(2)37-19-6-3-15-32(37)36-28-29(25-26-38(36)49)45-33-16-4-7-20-39(33)50-47(51-45)30-13-11-14-31(27-30)52-40-21-8-5-17-34(40)44-35-18-12-24-43-46(35)53(48(44)52)41-22-9-10-23-42(41)54-43/h3-28H,1-2H3.

What are the key properties of 21-[3-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-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-[3-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-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 708.89 g/mol, XLogP of 12.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-[4-(9,9-dimethylfluoren-3-yl)quinazolin-2-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 176627947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).