4-N-[3-methyl-4-[3-methyl-4-(2-methyl-N-[20-(2-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]phenyl]-4-N,20-N-bis(2-methylphenyl)-20-N-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine

C96H74N4S2 — CID 146526649

About 4-N-[3-methyl-4-[3-methyl-4-(2-methyl-N-[20-(2-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]phenyl]-4-N,20-N-bis(2-methylphenyl)-20-N-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine

4-N-[3-methyl-4-[3-methyl-4-(2-methyl-N-[20-(2-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]phenyl]-4-N,20-N-bis(2-methylphenyl)-20-N-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine (PubChem CID 146526649) has the molecular formula C96H74N4S2 and a molecular weight of 1347.81 g/mol. Its IUPAC name is 4-N-[3-methyl-4-[3-methyl-4-(2-methyl-N-[20-(2-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]phenyl]-4-N,20-N-bis(2-methylphenyl)-20-N-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine.

Molecular Properties

• Compound Name: 4-N-[3-methyl-4-[3-methyl-4-(2-methyl-N-[20-(2-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]phenyl]-4-N,20-N-bis(2-methylphenyl)-20-N-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
• PubChem CID: 146526649
• Molecular Formula: C96H74N4S2
• Molecular Weight: 1347.81 g/mol
• Exact Mass: 1346.54
• IUPAC Name: 4-N-[3-methyl-4-[3-methyl-4-(2-methyl-N-[20-(2-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]phenyl]-4-N,20-N-bis(2-methylphenyl)-20-N-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
• SMILES: Cc1cccc(N(c2ccccc2C)c2cc3c4cc(N(c5ccc(-c6ccc(N(c7ccccc7C)c7cc8c9cc(N(c%10ccccc%10C)c%10ccccc%10C)c%10ccccc%10c9sc8c8ccccc78)c(C)c6)c(C)c5)c5ccccc5C)c5ccccc5c4sc3c3ccccc23)c1
• InChI: InChI=1S/C96H74N4S2/c1-59-28-27-34-68(52-59)97(83-43-22-9-29-60(83)2)89-55-79-80-56-90(72-36-15-19-40-76(72)94(80)101-93(79)75-39-18-14-35-71(75)89)98(84-44-23-10-30-61(84)3)69-49-50-70(65(7)54-69)67-48-51-88(66(8)53-67)100(87-47-26-13-33-64(87)6)92-58-82-81-57-91(99(85-45-24-11-31-62(85)4)86-46-25-12-32-63(86)5)73-37-16-20-41-77(73)95(81)102-96(82)78-42-21-17-38-74(78)92/h9-58H,1-8H3
• InChIKey: AZDONFYUXVDSIA-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 4-N-[3-methyl-4-[3-methyl-4-(2-methyl-N-[20-(2-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]phenyl]-4-N,20-N-bis(2-methylphenyl)-20-N-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?

The IUPAC name of 4-N-[3-methyl-4-[3-methyl-4-(2-methyl-N-[20-(2-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]phenyl]-4-N,20-N-bis(2-methylphenyl)-20-N-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine (CID 146526649) is 4-N-[3-methyl-4-[3-methyl-4-(2-methyl-N-[20-(2-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]phenyl]-4-N,20-N-bis(2-methylphenyl)-20-N-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine.

What is the SMILES notation for 4-N-[3-methyl-4-[3-methyl-4-(2-methyl-N-[20-(2-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]phenyl]-4-N,20-N-bis(2-methylphenyl)-20-N-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?

The canonical SMILES for 4-N-[3-methyl-4-[3-methyl-4-(2-methyl-N-[20-(2-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]phenyl]-4-N,20-N-bis(2-methylphenyl)-20-N-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine is Cc1cccc(N(c2ccccc2C)c2cc3c4cc(N(c5ccc(-c6ccc(N(c7ccccc7C)c7cc8c9cc(N(c%10ccccc%10C)c%10ccccc%10C)c%10ccccc%10c9sc8c8ccccc78)c(C)c6)c(C)c5)c5ccccc5C)c5ccccc5c4sc3c3ccccc23)c1.

What is the InChIKey of 4-N-[3-methyl-4-[3-methyl-4-(2-methyl-N-[20-(2-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]phenyl]-4-N,20-N-bis(2-methylphenyl)-20-N-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?

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

What are the key properties of 4-N-[3-methyl-4-[3-methyl-4-(2-methyl-N-[20-(2-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]phenyl]-4-N,20-N-bis(2-methylphenyl)-20-N-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine?

4-N-[3-methyl-4-[3-methyl-4-(2-methyl-N-[20-(2-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]phenyl]-4-N,20-N-bis(2-methylphenyl)-20-N-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-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 4-N-[3-methyl-4-[3-methyl-4-(2-methyl-N-[20-(2-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]phenyl]-4-N,20-N-bis(2-methylphenyl)-20-N-(3-methylphenyl)-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine is sourced from PubChem (CID 146526649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).