12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C48H35N3 — CID 146392053

About 12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 146392053) has the molecular formula C48H35N3 and a molecular weight of 653.83 g/mol. Its IUPAC name is 12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• PubChem CID: 146392053
• Molecular Formula: C48H35N3
• Molecular Weight: 653.83 g/mol
• Exact Mass: 653.28
• IUPAC Name: 12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
• SMILES: CC1(C)c2ccccc2-c2cc(-c3nc4c(c(-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)n3)C(C)(C)c3ccccc3-4)ccc21
• InChI: InChI=1S/C48H35N3/c1-47(2)38-19-11-9-17-33(38)35-25-32(21-22-40(35)47)45-49-44-34-18-10-12-20-39(34)48(3,4)43(44)46(50-45)51-41-26-30-15-7-5-13-28(30)23-36(41)37-24-29-14-6-8-16-31(29)27-42(37)51/h5-27H,1-4H3
• InChIKey: JGQLNXBJRKLFBN-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.83
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The IUPAC name of 12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 146392053) is 12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

What is the SMILES notation for 12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The canonical SMILES for 12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is CC1(C)c2ccccc2-c2cc(-c3nc4c(c(-n5c6cc7ccccc7cc6c6cc7ccccc7cc65)n3)C(C)(C)c3ccccc3-4)ccc21.

What is the InChIKey of 12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

The InChIKey is JGQLNXBJRKLFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3/c1-47(2)38-19-11-9-17-33(38)35-25-32(21-22-40(35)47)45-49-44-34-18-10-12-20-39(34)48(3,4)43(44)46(50-45)51-41-26-30-15-7-5-13-28(30)23-36(41)37-24-29-14-6-8-16-31(29)27-42(37)51/h5-27H,1-4H3.

What are the key properties of 12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?

12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 653.83 g/mol, XLogP of 12.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(9,9-dimethylfluoren-3-yl)-5,5-dimethylindeno[1,2-d]pyrimidin-4-yl]-12-azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 146392053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).