N-[2-[2-[5-[2-(4-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)anilino)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl]-3-methylphenyl]-4-phenylphenyl]-N-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]dibenzothiophen-4-amine

C115H72N4O2S2 — CID 174283722

About N-[2-[2-[5-[2-(4-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)anilino)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl]-3-methylphenyl]-4-phenylphenyl]-N-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]dibenzothiophen-4-amine

N-[2-[2-[5-[2-(4-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)anilino)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl]-3-methylphenyl]-4-phenylphenyl]-N-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]dibenzothiophen-4-amine (PubChem CID 174283722) has the molecular formula C115H72N4O2S2 and a molecular weight of 1606.00 g/mol. Its IUPAC name is N-[2-[2-[5-[2-(4-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)anilino)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl]-3-methylphenyl]-4-phenylphenyl]-N-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]dibenzothiophen-4-amine.

Molecular Properties

• Compound Name: N-[2-[2-[5-[2-(4-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)anilino)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl]-3-methylphenyl]-4-phenylphenyl]-N-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]dibenzothiophen-4-amine
• PubChem CID: 174283722
• Molecular Formula: C115H72N4O2S2
• Molecular Weight: 1606.00 g/mol
• Exact Mass: 1604.51
• IUPAC Name: N-[2-[2-[5-[2-(4-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)anilino)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl]-3-methylphenyl]-4-phenylphenyl]-N-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]dibenzothiophen-4-amine
• SMILES: Cc1cccc(-c2cc(-c3ccccc3)ccc2N(c2ccccc2-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2O4)c2cccc3c2sc2ccccc23)c1-c1cc2c3c(c1)c1cc(-c4ccccc4N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4ccc(-c5ccccc5)cc4-c4ccccc4)ccc1n3-c1ccccc1O2
• InChI: InChI=1S/C115H72N4O2S2/c1-71-27-23-39-87(92-66-77(73-30-7-3-8-31-73)56-62-99(92)117(104-47-25-42-90-86-37-14-22-52-110(86)123-115(90)104)97-44-16-12-35-83(97)78-57-63-100-93(67-78)88-40-26-50-107-112(88)118(100)102-45-17-19-48-105(102)120-107)111(71)80-69-95-94-68-79(58-64-101(94)119-103-46-18-20-49-106(103)121-108(70-80)113(95)119)82-34-11-15-43-96(82)116(98-61-55-76(72-28-5-2-6-29-72)65-91(98)74-32-9-4-10-33-74)81-59-53-75(54-60-81)84-38-24-41-89-85-36-13-21-51-109(85)122-114(84)89/h2-70H,1H3
• InChIKey: UTMFKOMXTHMUHK-UHFFFAOYSA-N
• XLogP: 33.41
• TPSA: 34.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1606.00
LogP ≤ 5	33.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-[2-(4-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)anilino)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl]-3-methylphenyl]-4-phenylphenyl]-N-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]dibenzothiophen-4-amine?

The IUPAC name of N-[2-[2-[5-[2-(4-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)anilino)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl]-3-methylphenyl]-4-phenylphenyl]-N-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]dibenzothiophen-4-amine (CID 174283722) is N-[2-[2-[5-[2-(4-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)anilino)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl]-3-methylphenyl]-4-phenylphenyl]-N-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]dibenzothiophen-4-amine.

What is the SMILES notation for N-[2-[2-[5-[2-(4-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)anilino)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl]-3-methylphenyl]-4-phenylphenyl]-N-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]dibenzothiophen-4-amine?

The canonical SMILES for N-[2-[2-[5-[2-(4-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)anilino)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl]-3-methylphenyl]-4-phenylphenyl]-N-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]dibenzothiophen-4-amine is Cc1cccc(-c2cc(-c3ccccc3)ccc2N(c2ccccc2-c2ccc3c(c2)c2cccc4c2n3-c2ccccc2O4)c2cccc3c2sc2ccccc23)c1-c1cc2c3c(c1)c1cc(-c4ccccc4N(c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4ccc(-c5ccccc5)cc4-c4ccccc4)ccc1n3-c1ccccc1O2.

What is the InChIKey of N-[2-[2-[5-[2-(4-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)anilino)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl]-3-methylphenyl]-4-phenylphenyl]-N-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]dibenzothiophen-4-amine?

The InChIKey is UTMFKOMXTHMUHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H72N4O2S2/c1-71-27-23-39-87(92-66-77(73-30-7-3-8-31-73)56-62-99(92)117(104-47-25-42-90-86-37-14-22-52-110(86)123-115(90)104)97-44-16-12-35-83(97)78-57-63-100-93(67-78)88-40-26-50-107-112(88)118(100)102-45-17-19-48-105(102)120-107)111(71)80-69-95-94-68-79(58-64-101(94)119-103-46-18-20-49-106(103)121-108(70-80)113(95)119)82-34-11-15-43-96(82)116(98-61-55-76(72-28-5-2-6-29-72)65-91(98)74-32-9-4-10-33-74)81-59-53-75(54-60-81)84-38-24-41-89-85-36-13-21-51-109(85)122-114(84)89/h2-70H,1H3.

What are the key properties of N-[2-[2-[5-[2-(4-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)anilino)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl]-3-methylphenyl]-4-phenylphenyl]-N-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]dibenzothiophen-4-amine?

N-[2-[2-[5-[2-(4-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)anilino)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl]-3-methylphenyl]-4-phenylphenyl]-N-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]dibenzothiophen-4-amine has a molecular weight of 1606.00 g/mol, XLogP of 33.41, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-[2-(4-dibenzothiophen-4-yl-N-(2,4-diphenylphenyl)anilino)phenyl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-10-yl]-3-methylphenyl]-4-phenylphenyl]-N-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaen-5-yl)phenyl]dibenzothiophen-4-amine is sourced from PubChem (CID 174283722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).