8-[3-[3-(2-methyl-N-[20-(N-(2-methylphenyl)-3-phenylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)phenyl]phenyl]-4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene-4,20-diamine

C116H82N4O2 — CID 167275967

About 8-[3-[3-(2-methyl-N-[20-(N-(2-methylphenyl)-3-phenylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)phenyl]phenyl]-4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene-4,20-diamine

8-[3-[3-(2-methyl-N-[20-(N-(2-methylphenyl)-3-phenylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)phenyl]phenyl]-4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene-4,20-diamine (PubChem CID 167275967) has the molecular formula C116H82N4O2 and a molecular weight of 1563.96 g/mol. Its IUPAC name is 8-[3-[3-(2-methyl-N-[20-(N-(2-methylphenyl)-3-phenylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)phenyl]phenyl]-4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene-4,20-diamine.

Molecular Properties

• Compound Name: 8-[3-[3-(2-methyl-N-[20-(N-(2-methylphenyl)-3-phenylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)phenyl]phenyl]-4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene-4,20-diamine
• PubChem CID: 167275967
• Molecular Formula: C116H82N4O2
• Molecular Weight: 1563.96 g/mol
• Exact Mass: 1562.64
• IUPAC Name: 8-[3-[3-(2-methyl-N-[20-(N-(2-methylphenyl)-3-phenylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)phenyl]phenyl]-4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene-4,20-diamine
• SMILES: Cc1ccccc1N(c1cccc(-c2ccccc2)c1)c1cc2c3cc(N(c4cccc(-c5cccc(-c6ccc7c(N(c8ccc(-c9ccccc9)cc8)c8ccccc8C)cc8c9cc(N(c%10ccc(-c%11ccccc%11)cc%10)c%10ccccc%10C)c%10ccccc%10c9oc8c7c6)c5)c4)c4ccccc4C)c4ccccc4c3oc2c2ccccc12
• InChI: InChI=1S/C116H82N4O2/c1-75-31-14-24-53-105(75)117(89-62-57-82(58-63-89)79-35-8-5-9-36-79)109-71-103-104-74-112(118(106-54-25-15-32-76(106)2)90-64-59-83(60-65-90)80-37-10-6-11-38-80)96-66-61-88(70-100(96)116(104)122-115(103)97-50-21-18-47-93(97)109)85-42-28-41-84(67-85)87-44-30-46-92(69-87)120(108-56-27-17-34-78(108)4)111-73-102-101-72-110(94-48-19-22-51-98(94)113(101)121-114(102)99-52-23-20-49-95(99)111)119(107-55-26-16-33-77(107)3)91-45-29-43-86(68-91)81-39-12-7-13-40-81/h5-74H,1-4H3
• InChIKey: PXGHTRJGTQJNGR-UHFFFAOYSA-N
• XLogP: 33.55
• TPSA: 39.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1563.96
LogP ≤ 5	33.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-(2-methyl-N-[20-(N-(2-methylphenyl)-3-phenylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)phenyl]phenyl]-4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene-4,20-diamine?

The IUPAC name of 8-[3-[3-(2-methyl-N-[20-(N-(2-methylphenyl)-3-phenylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)phenyl]phenyl]-4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene-4,20-diamine (CID 167275967) is 8-[3-[3-(2-methyl-N-[20-(N-(2-methylphenyl)-3-phenylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)phenyl]phenyl]-4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene-4,20-diamine.

What is the SMILES notation for 8-[3-[3-(2-methyl-N-[20-(N-(2-methylphenyl)-3-phenylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)phenyl]phenyl]-4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene-4,20-diamine?

The canonical SMILES for 8-[3-[3-(2-methyl-N-[20-(N-(2-methylphenyl)-3-phenylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)phenyl]phenyl]-4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene-4,20-diamine is Cc1ccccc1N(c1cccc(-c2ccccc2)c1)c1cc2c3cc(N(c4cccc(-c5cccc(-c6ccc7c(N(c8ccc(-c9ccccc9)cc8)c8ccccc8C)cc8c9cc(N(c%10ccc(-c%11ccccc%11)cc%10)c%10ccccc%10C)c%10ccccc%10c9oc8c7c6)c5)c4)c4ccccc4C)c4ccccc4c3oc2c2ccccc12.

What is the InChIKey of 8-[3-[3-(2-methyl-N-[20-(N-(2-methylphenyl)-3-phenylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)phenyl]phenyl]-4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene-4,20-diamine?

The InChIKey is PXGHTRJGTQJNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H82N4O2/c1-75-31-14-24-53-105(75)117(89-62-57-82(58-63-89)79-35-8-5-9-36-79)109-71-103-104-74-112(118(106-54-25-15-32-76(106)2)90-64-59-83(60-65-90)80-37-10-6-11-38-80)96-66-61-88(70-100(96)116(104)122-115(103)97-50-21-18-47-93(97)109)85-42-28-41-84(67-85)87-44-30-46-92(69-87)120(108-56-27-17-34-78(108)4)111-73-102-101-72-110(94-48-19-22-51-98(94)113(101)121-114(102)99-52-23-20-49-95(99)111)119(107-55-26-16-33-77(107)3)91-45-29-43-86(68-91)81-39-12-7-13-40-81/h5-74H,1-4H3.

What are the key properties of 8-[3-[3-(2-methyl-N-[20-(N-(2-methylphenyl)-3-phenylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)phenyl]phenyl]-4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene-4,20-diamine?

8-[3-[3-(2-methyl-N-[20-(N-(2-methylphenyl)-3-phenylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)phenyl]phenyl]-4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene-4,20-diamine has a molecular weight of 1563.96 g/mol, XLogP of 33.55, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[3-(2-methyl-N-[20-(N-(2-methylphenyl)-3-phenylanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)phenyl]phenyl]-4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene-4,20-diamine is sourced from PubChem (CID 167275967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).