12-[3-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C51H37N3 — CID 134222277

About 12-[3-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[3-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 134222277) has the molecular formula C51H37N3 and a molecular weight of 691.88 g/mol. Its IUPAC name is 12-[3-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[3-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 134222277
• Molecular Formula: C51H37N3
• Molecular Weight: 691.88 g/mol
• Exact Mass: 691.30
• IUPAC Name: 12-[3-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: CC1(C)c2cc(-c3nc(-c4ccccc4)cc(-c4cccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)c4)n3)ccc2C2C=CC=CC21
• InChI: InChI=1S/C51H37N3/c1-51(2)42-22-11-10-21-40(42)41-26-23-36(30-43(41)51)50-52-44(34-15-4-3-5-16-34)31-45(53-50)35-17-12-18-37(29-35)54-46-27-24-32-13-6-8-19-38(32)48(46)49-39-20-9-7-14-33(39)25-28-47(49)54/h3-31,40,42H,1-2H3
• InChIKey: HHMOXFMRCLRAPP-UHFFFAOYSA-N
• XLogP: 13.00
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.88
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12-[3-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[3-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 134222277) is 12-[3-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[3-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[3-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is CC1(C)c2cc(-c3nc(-c4ccccc4)cc(-c4cccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)c4)n3)ccc2C2C=CC=CC21.

What is the InChIKey of 12-[3-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is HHMOXFMRCLRAPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H37N3/c1-51(2)42-22-11-10-21-40(42)41-26-23-36(30-43(41)51)50-52-44(34-15-4-3-5-16-34)31-45(53-50)35-17-12-18-37(29-35)54-46-27-24-32-13-6-8-19-38(32)48(46)49-39-20-9-7-14-33(39)25-28-47(49)54/h3-31,40,42H,1-2H3.

What are the key properties of 12-[3-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[3-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 691.88 g/mol, XLogP of 13.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[3-[2-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-6-phenylpyrimidin-4-yl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 134222277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).