11,15,15-trimethyl-3-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,14(22),16,18,20-nonaene

C44H33N3S — CID 129295223

About 11,15,15-trimethyl-3-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,14(22),16,18,20-nonaene

11,15,15-trimethyl-3-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,14(22),16,18,20-nonaene (PubChem CID 129295223) has the molecular formula C44H33N3S and a molecular weight of 635.84 g/mol. Its IUPAC name is 11,15,15-trimethyl-3-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,14(22),16,18,20-nonaene.

Molecular Properties

• Compound Name: 11,15,15-trimethyl-3-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,14(22),16,18,20-nonaene
• PubChem CID: 129295223
• Molecular Formula: C44H33N3S
• Molecular Weight: 635.84 g/mol
• Exact Mass: 635.24
• IUPAC Name: 11,15,15-trimethyl-3-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,14(22),16,18,20-nonaene
• SMILES: CC1Cc2c(sc3c2C(C)(C)c2ccccc2-3)-c2c1c1ccccc1n2-c1nc(-c2ccc(-c3ccccc3)cc2)c2ccccc2n1
• InChI: InChI=1S/C44H33N3S/c1-26-25-33-38-41(30-15-7-10-18-34(30)44(38,2)3)48-42(33)40-37(26)32-17-9-12-20-36(32)47(40)43-45-35-19-11-8-16-31(35)39(46-43)29-23-21-28(22-24-29)27-13-5-4-6-14-27/h4-24,26H,25H2,1-3H3
• InChIKey: LABRWTKGJSCKPE-UHFFFAOYSA-N
• XLogP: 11.60
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.84
LogP ≤ 5	11.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11,15,15-trimethyl-3-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,14(22),16,18,20-nonaene?

The IUPAC name of 11,15,15-trimethyl-3-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,14(22),16,18,20-nonaene (CID 129295223) is 11,15,15-trimethyl-3-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,14(22),16,18,20-nonaene.

What is the SMILES notation for 11,15,15-trimethyl-3-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,14(22),16,18,20-nonaene?

The canonical SMILES for 11,15,15-trimethyl-3-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,14(22),16,18,20-nonaene is CC1Cc2c(sc3c2C(C)(C)c2ccccc2-3)-c2c1c1ccccc1n2-c1nc(-c2ccc(-c3ccccc3)cc2)c2ccccc2n1.

What is the InChIKey of 11,15,15-trimethyl-3-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,14(22),16,18,20-nonaene?

The InChIKey is LABRWTKGJSCKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H33N3S/c1-26-25-33-38-41(30-15-7-10-18-34(30)44(38,2)3)48-42(33)40-37(26)32-17-9-12-20-36(32)47(40)43-45-35-19-11-8-16-31(35)39(46-43)29-23-21-28(22-24-29)27-13-5-4-6-14-27/h4-24,26H,25H2,1-3H3.

What are the key properties of 11,15,15-trimethyl-3-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,14(22),16,18,20-nonaene?

11,15,15-trimethyl-3-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,14(22),16,18,20-nonaene has a molecular weight of 635.84 g/mol, XLogP of 11.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11,15,15-trimethyl-3-[4-(4-phenylphenyl)quinazolin-2-yl]-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,14(22),16,18,20-nonaene is sourced from PubChem (CID 129295223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).