21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-oxa-21-azaheptacyclo[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

C49H31NO — CID 118635589

About 21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-oxa-21-azaheptacyclo[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

21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-oxa-21-azaheptacyclo[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 118635589) has the molecular formula C49H31NO and a molecular weight of 649.79 g/mol. Its IUPAC name is 21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-oxa-21-azaheptacyclo[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: 21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-oxa-21-azaheptacyclo[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: 118635589
• Molecular Formula: C49H31NO
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.24
• IUPAC Name: 21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-oxa-21-azaheptacyclo[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-c1cccc(-c3ccc4c5c(cccc35)-c3ccccc3-4)c1)c1c2oc2ccccc21
• InChI: InChI=1S/C49H31NO/c1-49(2)39-22-8-5-17-36(39)45-46(49)47-43(44-38-19-7-10-24-41(38)51-48(44)45)37-18-6-9-23-40(37)50(47)29-14-11-13-28(27-29)30-25-26-35-32-16-4-3-15-31(32)34-21-12-20-33(30)42(34)35/h3-27H,1-2H3
• InChIKey: SOTZVRTVLJWOBW-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 18.07 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-oxa-21-azaheptacyclo[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 21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-oxa-21-azaheptacyclo[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 118635589) is 21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-oxa-21-azaheptacyclo[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 21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-oxa-21-azaheptacyclo[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 21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-oxa-21-azaheptacyclo[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-c1cccc(-c3ccc4c5c(cccc35)-c3ccccc3-4)c1)c1c2oc2ccccc21.

What is the InChIKey of 21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-oxa-21-azaheptacyclo[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 SOTZVRTVLJWOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31NO/c1-49(2)39-22-8-5-17-36(39)45-46(49)47-43(44-38-19-7-10-24-41(38)51-48(44)45)37-18-6-9-23-40(37)50(47)29-14-11-13-28(27-29)30-25-26-35-32-16-4-3-15-31(32)34-21-12-20-33(30)42(34)35/h3-27H,1-2H3.

What are the key properties of 21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-oxa-21-azaheptacyclo[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?

21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-oxa-21-azaheptacyclo[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 649.79 g/mol, XLogP of 13.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(3-fluoranthen-3-ylphenyl)-18,18-dimethyl-9-oxa-21-azaheptacyclo[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 118635589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).