8-[3-methyl-4-(3-methyl-N-[20-(3-methyl-N-(2-methylphenyl)anilino)-12-thiapentacyclo[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]-4-N,4-N,20-N,20-N-tetrakis(3-methylphenyl)-12-thiapentacyclo[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

C96H74N4S2 — CID 155082746

About 8-[3-methyl-4-(3-methyl-N-[20-(3-methyl-N-(2-methylphenyl)anilino)-12-thiapentacyclo[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]-4-N,4-N,20-N,20-N-tetrakis(3-methylphenyl)-12-thiapentacyclo[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-methyl-4-(3-methyl-N-[20-(3-methyl-N-(2-methylphenyl)anilino)-12-thiapentacyclo[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]-4-N,4-N,20-N,20-N-tetrakis(3-methylphenyl)-12-thiapentacyclo[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 155082746) has the molecular formula C96H74N4S2 and a molecular weight of 1347.81 g/mol. Its IUPAC name is 8-[3-methyl-4-(3-methyl-N-[20-(3-methyl-N-(2-methylphenyl)anilino)-12-thiapentacyclo[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]-4-N,4-N,20-N,20-N-tetrakis(3-methylphenyl)-12-thiapentacyclo[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-methyl-4-(3-methyl-N-[20-(3-methyl-N-(2-methylphenyl)anilino)-12-thiapentacyclo[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]-4-N,4-N,20-N,20-N-tetrakis(3-methylphenyl)-12-thiapentacyclo[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: 155082746
• Molecular Formula: C96H74N4S2
• Molecular Weight: 1347.81 g/mol
• Exact Mass: 1346.54
• IUPAC Name: 8-[3-methyl-4-(3-methyl-N-[20-(3-methyl-N-(2-methylphenyl)anilino)-12-thiapentacyclo[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]-4-N,4-N,20-N,20-N-tetrakis(3-methylphenyl)-12-thiapentacyclo[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: Cc1cccc(N(c2cccc(C)c2)c2cc3c4cc(N(c5cccc(C)c5)c5cccc(C)c5)c5ccc(-c6ccc(N(c7cccc(C)c7)c7cc8c9cc(N(c%10cccc(C)c%10)c%10ccccc%10C)c%10ccccc%10c9sc8c8ccccc78)c(C)c6)cc5c4sc3c3ccccc23)c1
• InChI: InChI=1S/C96H74N4S2/c1-59-23-17-30-69(47-59)97(70-31-18-24-60(2)48-70)89-55-83-86-56-90(98(71-32-19-25-61(3)49-71)72-33-20-26-62(4)50-72)78-45-43-68(54-82(78)96(86)102-95(83)79-39-13-10-36-75(79)89)67-44-46-88(66(8)53-67)100(74-35-22-28-64(6)52-74)92-58-85-84-57-91(99(73-34-21-27-63(5)51-73)87-42-16-9-29-65(87)7)76-37-11-14-40-80(76)93(84)101-94(85)81-41-15-12-38-77(81)92/h9-58H,1-8H3
• InChIKey: FOCXOFYCEPNXGS-UHFFFAOYSA-N
• XLogP: 29.05
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1347.81
LogP ≤ 5	29.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-[3-methyl-4-(3-methyl-N-[20-(3-methyl-N-(2-methylphenyl)anilino)-12-thiapentacyclo[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]-4-N,4-N,20-N,20-N-tetrakis(3-methylphenyl)-12-thiapentacyclo[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-methyl-4-(3-methyl-N-[20-(3-methyl-N-(2-methylphenyl)anilino)-12-thiapentacyclo[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]-4-N,4-N,20-N,20-N-tetrakis(3-methylphenyl)-12-thiapentacyclo[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 155082746) is 8-[3-methyl-4-(3-methyl-N-[20-(3-methyl-N-(2-methylphenyl)anilino)-12-thiapentacyclo[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]-4-N,4-N,20-N,20-N-tetrakis(3-methylphenyl)-12-thiapentacyclo[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-methyl-4-(3-methyl-N-[20-(3-methyl-N-(2-methylphenyl)anilino)-12-thiapentacyclo[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]-4-N,4-N,20-N,20-N-tetrakis(3-methylphenyl)-12-thiapentacyclo[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-methyl-4-(3-methyl-N-[20-(3-methyl-N-(2-methylphenyl)anilino)-12-thiapentacyclo[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]-4-N,4-N,20-N,20-N-tetrakis(3-methylphenyl)-12-thiapentacyclo[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 Cc1cccc(N(c2cccc(C)c2)c2cc3c4cc(N(c5cccc(C)c5)c5cccc(C)c5)c5ccc(-c6ccc(N(c7cccc(C)c7)c7cc8c9cc(N(c%10cccc(C)c%10)c%10ccccc%10C)c%10ccccc%10c9sc8c8ccccc78)c(C)c6)cc5c4sc3c3ccccc23)c1.

What is the InChIKey of 8-[3-methyl-4-(3-methyl-N-[20-(3-methyl-N-(2-methylphenyl)anilino)-12-thiapentacyclo[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]-4-N,4-N,20-N,20-N-tetrakis(3-methylphenyl)-12-thiapentacyclo[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 FOCXOFYCEPNXGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H74N4S2/c1-59-23-17-30-69(47-59)97(70-31-18-24-60(2)48-70)89-55-83-86-56-90(98(71-32-19-25-61(3)49-71)72-33-20-26-62(4)50-72)78-45-43-68(54-82(78)96(86)102-95(83)79-39-13-10-36-75(79)89)67-44-46-88(66(8)53-67)100(74-35-22-28-64(6)52-74)92-58-85-84-57-91(99(73-34-21-27-63(5)51-73)87-42-16-9-29-65(87)7)76-37-11-14-40-80(76)93(84)101-94(85)81-41-15-12-38-77(81)92/h9-58H,1-8H3.

What are the key properties of 8-[3-methyl-4-(3-methyl-N-[20-(3-methyl-N-(2-methylphenyl)anilino)-12-thiapentacyclo[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]-4-N,4-N,20-N,20-N-tetrakis(3-methylphenyl)-12-thiapentacyclo[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-methyl-4-(3-methyl-N-[20-(3-methyl-N-(2-methylphenyl)anilino)-12-thiapentacyclo[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]-4-N,4-N,20-N,20-N-tetrakis(3-methylphenyl)-12-thiapentacyclo[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 1347.81 g/mol, XLogP of 29.05, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-methyl-4-(3-methyl-N-[20-(3-methyl-N-(2-methylphenyl)anilino)-12-thiapentacyclo[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]-4-N,4-N,20-N,20-N-tetrakis(3-methylphenyl)-12-thiapentacyclo[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 155082746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).