9-fluoranthen-3-yl-21,21-dimethyl-18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

C49H32N2 — CID 118635824

About 9-fluoranthen-3-yl-21,21-dimethyl-18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene

9-fluoranthen-3-yl-21,21-dimethyl-18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (PubChem CID 118635824) has the molecular formula C49H32N2 and a molecular weight of 648.81 g/mol. Its IUPAC name is 9-fluoranthen-3-yl-21,21-dimethyl-18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

Molecular Properties

• Compound Name: 9-fluoranthen-3-yl-21,21-dimethyl-18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• PubChem CID: 118635824
• Molecular Formula: C49H32N2
• Molecular Weight: 648.81 g/mol
• Exact Mass: 648.26
• IUPAC Name: 9-fluoranthen-3-yl-21,21-dimethyl-18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
• SMILES: CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccccc1)c1c2c2ccccc2n1-c1ccc2c3c(cccc13)-c1ccccc1-2
• InChI: InChI=1S/C49H32N2/c1-49(2)38-24-11-8-19-34(38)43-44-36-20-9-13-26-40(36)51(41-28-27-33-31-18-7-6-17-30(31)32-22-14-23-35(41)42(32)33)47(44)45-37-21-10-12-25-39(37)50(48(45)46(43)49)29-15-4-3-5-16-29/h3-28H,1-2H3
• InChIKey: NTXJTZDIKKSLFB-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.81
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 9-fluoranthen-3-yl-21,21-dimethyl-18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The IUPAC name of 9-fluoranthen-3-yl-21,21-dimethyl-18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene (CID 118635824) is 9-fluoranthen-3-yl-21,21-dimethyl-18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene.

What is the SMILES notation for 9-fluoranthen-3-yl-21,21-dimethyl-18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The canonical SMILES for 9-fluoranthen-3-yl-21,21-dimethyl-18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is CC1(C)c2ccccc2-c2c1c1c(c3ccccc3n1-c1ccccc1)c1c2c2ccccc2n1-c1ccc2c3c(cccc13)-c1ccccc1-2.

What is the InChIKey of 9-fluoranthen-3-yl-21,21-dimethyl-18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

The InChIKey is NTXJTZDIKKSLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2/c1-49(2)38-24-11-8-19-34(38)43-44-36-20-9-13-26-40(36)51(41-28-27-33-31-18-7-6-17-30(31)32-22-14-23-35(41)42(32)33)47(44)45-37-21-10-12-25-39(37)50(48(45)46(43)49)29-15-4-3-5-16-29/h3-28H,1-2H3.

What are the key properties of 9-fluoranthen-3-yl-21,21-dimethyl-18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene?

9-fluoranthen-3-yl-21,21-dimethyl-18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene has a molecular weight of 648.81 g/mol, XLogP of 12.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-fluoranthen-3-yl-21,21-dimethyl-18-phenyl-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene is sourced from PubChem (CID 118635824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).