17-N-[4-[1-[3-(2-methyl-N-[17-(N-(2-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)phenyl]propan-2-yl]phenyl]-7-N,17-N-diphenyl-7-N-(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

C96H74N4O2 — CID 167253337

About 17-N-[4-[1-[3-(2-methyl-N-[17-(N-(2-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)phenyl]propan-2-yl]phenyl]-7-N,17-N-diphenyl-7-N-(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine

17-N-[4-[1-[3-(2-methyl-N-[17-(N-(2-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)phenyl]propan-2-yl]phenyl]-7-N,17-N-diphenyl-7-N-(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (PubChem CID 167253337) has the molecular formula C96H74N4O2 and a molecular weight of 1315.67 g/mol. Its IUPAC name is 17-N-[4-[1-[3-(2-methyl-N-[17-(N-(2-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)phenyl]propan-2-yl]phenyl]-7-N,17-N-diphenyl-7-N-(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.

Molecular Properties

• Compound Name: 17-N-[4-[1-[3-(2-methyl-N-[17-(N-(2-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)phenyl]propan-2-yl]phenyl]-7-N,17-N-diphenyl-7-N-(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
• PubChem CID: 167253337
• Molecular Formula: C96H74N4O2
• Molecular Weight: 1315.67 g/mol
• Exact Mass: 1314.58
• IUPAC Name: 17-N-[4-[1-[3-(2-methyl-N-[17-(N-(2-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)phenyl]propan-2-yl]phenyl]-7-N,17-N-diphenyl-7-N-(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
• SMILES: Cc1ccccc1N(c1ccccc1)c1ccc2cc3c(cc2c1)oc1cc2cc(N(c4cccc(CC(C)c5ccc(N(c6ccccc6)c6ccc7cc8c(cc7c6)oc6cc7cc(N(c9ccccc9)c9ccc(C(C)C)cc9)ccc7cc68)cc5)c4)c4ccccc4C)ccc2cc13
• InChI: InChI=1S/C96H74N4O2/c1-62(2)67-32-40-80(41-33-67)97(77-23-9-6-10-24-77)83-44-36-69-54-87-88-55-70-37-45-84(51-74(70)59-94(88)101-93(87)58-73(69)50-83)98(78-25-11-7-12-26-78)81-42-34-68(35-43-81)65(5)48-66-22-19-29-82(49-66)100(92-31-18-16-21-64(92)4)86-47-39-72-57-90-89-56-71-38-46-85(52-75(71)60-95(89)102-96(90)61-76(72)53-86)99(79-27-13-8-14-28-79)91-30-17-15-20-63(91)3/h6-47,49-62,65H,48H2,1-5H3
• InChIKey: UZMPJVTUXCDNBU-UHFFFAOYSA-N
• XLogP: 28.06
• TPSA: 39.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1315.67
LogP ≤ 5	28.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 17-N-[4-[1-[3-(2-methyl-N-[17-(N-(2-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)phenyl]propan-2-yl]phenyl]-7-N,17-N-diphenyl-7-N-(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?

The IUPAC name of 17-N-[4-[1-[3-(2-methyl-N-[17-(N-(2-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)phenyl]propan-2-yl]phenyl]-7-N,17-N-diphenyl-7-N-(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine (CID 167253337) is 17-N-[4-[1-[3-(2-methyl-N-[17-(N-(2-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)phenyl]propan-2-yl]phenyl]-7-N,17-N-diphenyl-7-N-(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine.

What is the SMILES notation for 17-N-[4-[1-[3-(2-methyl-N-[17-(N-(2-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)phenyl]propan-2-yl]phenyl]-7-N,17-N-diphenyl-7-N-(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?

The canonical SMILES for 17-N-[4-[1-[3-(2-methyl-N-[17-(N-(2-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)phenyl]propan-2-yl]phenyl]-7-N,17-N-diphenyl-7-N-(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is Cc1ccccc1N(c1ccccc1)c1ccc2cc3c(cc2c1)oc1cc2cc(N(c4cccc(CC(C)c5ccc(N(c6ccccc6)c6ccc7cc8c(cc7c6)oc6cc7cc(N(c9ccccc9)c9ccc(C(C)C)cc9)ccc7cc68)cc5)c4)c4ccccc4C)ccc2cc13.

What is the InChIKey of 17-N-[4-[1-[3-(2-methyl-N-[17-(N-(2-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)phenyl]propan-2-yl]phenyl]-7-N,17-N-diphenyl-7-N-(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?

The InChIKey is UZMPJVTUXCDNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H74N4O2/c1-62(2)67-32-40-80(41-33-67)97(77-23-9-6-10-24-77)83-44-36-69-54-87-88-55-70-37-45-84(51-74(70)59-94(88)101-93(87)58-73(69)50-83)98(78-25-11-7-12-26-78)81-42-34-68(35-43-81)65(5)48-66-22-19-29-82(49-66)100(92-31-18-16-21-64(92)4)86-47-39-72-57-90-89-56-71-38-46-85(52-75(71)60-95(89)102-96(90)61-76(72)53-86)99(79-27-13-8-14-28-79)91-30-17-15-20-63(91)3/h6-47,49-62,65H,48H2,1-5H3.

What are the key properties of 17-N-[4-[1-[3-(2-methyl-N-[17-(N-(2-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)phenyl]propan-2-yl]phenyl]-7-N,17-N-diphenyl-7-N-(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine?

17-N-[4-[1-[3-(2-methyl-N-[17-(N-(2-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)phenyl]propan-2-yl]phenyl]-7-N,17-N-diphenyl-7-N-(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine has a molecular weight of 1315.67 g/mol, XLogP of 28.06, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 17-N-[4-[1-[3-(2-methyl-N-[17-(N-(2-methylphenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-yl]anilino)phenyl]propan-2-yl]phenyl]-7-N,17-N-diphenyl-7-N-(4-propan-2-ylphenyl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine is sourced from PubChem (CID 167253337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).