5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene

C46H33N3S — CID 168787477

About 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene

5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 168787477) has the molecular formula C46H33N3S and a molecular weight of 659.86 g/mol. Its IUPAC name is 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
• PubChem CID: 168787477
• Molecular Formula: C46H33N3S
• Molecular Weight: 659.86 g/mol
• Exact Mass: 659.24
• IUPAC Name: 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)C(C)(C)c4cccc6c7c8ccccc8sc7n-5c46)nc4ccccc34)cc21
• InChI: InChI=1S/C46H33N3S/c1-45(2)33-16-8-5-12-28(33)29-22-20-26(24-35(29)45)41-30-13-6-9-18-37(30)47-43(48-41)27-21-23-38-36(25-27)46(3,4)34-17-11-15-32-40-31-14-7-10-19-39(31)50-44(40)49(38)42(32)34/h5-25H,1-4H3
• InChIKey: IKAIPWOVDNONSQ-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.86
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

The IUPAC name of 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene (CID 168787477) is 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene.

What is the SMILES notation for 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

The canonical SMILES for 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc5c(c4)C(C)(C)c4cccc6c7c8ccccc8sc7n-5c46)nc4ccccc34)cc21.

What is the InChIKey of 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

The InChIKey is IKAIPWOVDNONSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N3S/c1-45(2)33-16-8-5-12-28(33)29-22-20-26(24-35(29)45)41-30-13-6-9-18-37(30)47-43(48-41)27-21-23-38-36(25-27)46(3,4)34-17-11-15-32-40-31-14-7-10-19-39(31)50-44(40)49(38)42(32)34/h5-25H,1-4H3.

What are the key properties of 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 659.86 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-8,8-dimethyl-21-thia-1-azahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 168787477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).