12-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene

C51H34N4 — CID 118331195

About 12-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene

12-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene (PubChem CID 118331195) has the molecular formula C51H34N4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 12-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene.

Molecular Properties

• Compound Name: 12-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
• PubChem CID: 118331195
• Molecular Formula: C51H34N4
• Molecular Weight: 702.86 g/mol
• Exact Mass: 702.28
• IUPAC Name: 12-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-n5c6ccccc6c6ccc7c(cc8c9ccccc9c9ccccc9n87)c65)ncn4)c3)cc21
• InChI: InChI=1S/C51H34N4/c1-51(2)42-19-8-5-15-35(42)36-23-22-32(27-43(36)51)31-12-11-13-33(26-31)44-29-49(53-30-52-44)55-46-21-10-7-18-39(46)40-24-25-47-41(50(40)55)28-48-38-17-4-3-14-34(38)37-16-6-9-20-45(37)54(47)48/h3-30H,1-2H3
• InChIKey: NETMZJJVPJCWAY-UHFFFAOYSA-N
• XLogP: 12.93
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.86
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

The IUPAC name of 12-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene (CID 118331195) is 12-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene.

What is the SMILES notation for 12-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

The canonical SMILES for 12-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene is CC1(C)c2ccccc2-c2ccc(-c3cccc(-c4cc(-n5c6ccccc6c6ccc7c(cc8c9ccccc9c9ccccc9n87)c65)ncn4)c3)cc21.

What is the InChIKey of 12-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

The InChIKey is NETMZJJVPJCWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4/c1-51(2)42-19-8-5-15-35(42)36-23-22-32(27-43(36)51)31-12-11-13-33(26-31)44-29-49(53-30-52-44)55-46-21-10-7-18-39(46)40-24-25-47-41(50(40)55)28-48-38-17-4-3-14-34(38)37-16-6-9-20-45(37)54(47)48/h3-30H,1-2H3.

What are the key properties of 12-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene?

12-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene has a molecular weight of 702.86 g/mol, XLogP of 12.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]pyrimidin-4-yl]-1,12-diazaheptacyclo[14.12.0.02,14.05,13.06,11.017,22.023,28]octacosa-2(14),3,5(13),6,8,10,15,17,19,21,23,25,27-tridecaene is sourced from PubChem (CID 118331195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).