5-N-(4-cyclohexa-2,4-dien-1-yl-2-fluoro-6-phenylphenyl)-5-methyl-18-N-(6-methyl-6,7-dihydrodibenzofuran-4-yl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-5,18-diamine

C70H53FN2O2 — CID 121275425

About 5-N-(4-cyclohexa-2,4-dien-1-yl-2-fluoro-6-phenylphenyl)-5-methyl-18-N-(6-methyl-6,7-dihydrodibenzofuran-4-yl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-5,18-diamine

5-N-(4-cyclohexa-2,4-dien-1-yl-2-fluoro-6-phenylphenyl)-5-methyl-18-N-(6-methyl-6,7-dihydrodibenzofuran-4-yl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-5,18-diamine (PubChem CID 121275425) has the molecular formula C70H53FN2O2 and a molecular weight of 973.20 g/mol. Its IUPAC name is 5-N-(4-cyclohexa-2,4-dien-1-yl-2-fluoro-6-phenylphenyl)-5-methyl-18-N-(6-methyl-6,7-dihydrodibenzofuran-4-yl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-5,18-diamine.

Molecular Properties

• Compound Name: 5-N-(4-cyclohexa-2,4-dien-1-yl-2-fluoro-6-phenylphenyl)-5-methyl-18-N-(6-methyl-6,7-dihydrodibenzofuran-4-yl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-5,18-diamine
• PubChem CID: 121275425
• Molecular Formula: C70H53FN2O2
• Molecular Weight: 973.20 g/mol
• Exact Mass: 972.41
• IUPAC Name: 5-N-(4-cyclohexa-2,4-dien-1-yl-2-fluoro-6-phenylphenyl)-5-methyl-18-N-(6-methyl-6,7-dihydrodibenzofuran-4-yl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-5,18-diamine
• SMILES: CC1CC=Cc2c1oc1c(N(c3ccccc3)c3ccc4c(c3)oc3c5c(c6ccccc6c34)CC(C)(N(c3ccccc3-c3ccccc3)c3c(F)cc(C4C=CC=CC4)cc3-c3ccccc3)C=C5)cccc21
• InChI: InChI=1S/C70H53FN2O2/c1-45-21-19-33-55-56-34-20-36-63(68(56)75-67(45)55)72(50-28-13-6-14-29-50)51-37-38-58-64(43-51)74-69-57-39-40-70(2,44-60(57)53-31-15-16-32-54(53)65(58)69)73(62-35-18-17-30-52(62)47-24-9-4-10-25-47)66-59(48-26-11-5-12-27-48)41-49(42-61(66)71)46-22-7-3-8-23-46/h3-20,22,24-43,45-46H,21,23,44H2,1-2H3
• InChIKey: HFMDJPDCSSGSFV-UHFFFAOYSA-N
• XLogP: 19.71
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.20
LogP ≤ 5	19.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-N-(4-cyclohexa-2,4-dien-1-yl-2-fluoro-6-phenylphenyl)-5-methyl-18-N-(6-methyl-6,7-dihydrodibenzofuran-4-yl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-5,18-diamine?

The IUPAC name of 5-N-(4-cyclohexa-2,4-dien-1-yl-2-fluoro-6-phenylphenyl)-5-methyl-18-N-(6-methyl-6,7-dihydrodibenzofuran-4-yl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-5,18-diamine (CID 121275425) is 5-N-(4-cyclohexa-2,4-dien-1-yl-2-fluoro-6-phenylphenyl)-5-methyl-18-N-(6-methyl-6,7-dihydrodibenzofuran-4-yl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-5,18-diamine.

What is the SMILES notation for 5-N-(4-cyclohexa-2,4-dien-1-yl-2-fluoro-6-phenylphenyl)-5-methyl-18-N-(6-methyl-6,7-dihydrodibenzofuran-4-yl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-5,18-diamine?

The canonical SMILES for 5-N-(4-cyclohexa-2,4-dien-1-yl-2-fluoro-6-phenylphenyl)-5-methyl-18-N-(6-methyl-6,7-dihydrodibenzofuran-4-yl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-5,18-diamine is CC1CC=Cc2c1oc1c(N(c3ccccc3)c3ccc4c(c3)oc3c5c(c6ccccc6c34)CC(C)(N(c3ccccc3-c3ccccc3)c3c(F)cc(C4C=CC=CC4)cc3-c3ccccc3)C=C5)cccc21.

What is the InChIKey of 5-N-(4-cyclohexa-2,4-dien-1-yl-2-fluoro-6-phenylphenyl)-5-methyl-18-N-(6-methyl-6,7-dihydrodibenzofuran-4-yl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-5,18-diamine?

The InChIKey is HFMDJPDCSSGSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H53FN2O2/c1-45-21-19-33-55-56-34-20-36-63(68(56)75-67(45)55)72(50-28-13-6-14-29-50)51-37-38-58-64(43-51)74-69-57-39-40-70(2,44-60(57)53-31-15-16-32-54(53)65(58)69)73(62-35-18-17-30-52(62)47-24-9-4-10-25-47)66-59(48-26-11-5-12-27-48)41-49(42-61(66)71)46-22-7-3-8-23-46/h3-20,22,24-43,45-46H,21,23,44H2,1-2H3.

What are the key properties of 5-N-(4-cyclohexa-2,4-dien-1-yl-2-fluoro-6-phenylphenyl)-5-methyl-18-N-(6-methyl-6,7-dihydrodibenzofuran-4-yl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-5,18-diamine?

5-N-(4-cyclohexa-2,4-dien-1-yl-2-fluoro-6-phenylphenyl)-5-methyl-18-N-(6-methyl-6,7-dihydrodibenzofuran-4-yl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-5,18-diamine has a molecular weight of 973.20 g/mol, XLogP of 19.71, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(4-cyclohexa-2,4-dien-1-yl-2-fluoro-6-phenylphenyl)-5-methyl-18-N-(6-methyl-6,7-dihydrodibenzofuran-4-yl)-18-N-phenyl-5-N-(2-phenylphenyl)-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8,10,12,15(20),16,18-nonaene-5,18-diamine is sourced from PubChem (CID 121275425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).