9-N-phenyl-9-N,20-N-bis(2-phenylphenyl)-20-N-[4-[3-(3-phenyl-N-[20-(N-(3-phenylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine

C112H74N4S2 — CID 146527034

About 9-N-phenyl-9-N,20-N-bis(2-phenylphenyl)-20-N-[4-[3-(3-phenyl-N-[20-(N-(3-phenylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine

9-N-phenyl-9-N,20-N-bis(2-phenylphenyl)-20-N-[4-[3-(3-phenyl-N-[20-(N-(3-phenylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine (PubChem CID 146527034) has the molecular formula C112H74N4S2 and a molecular weight of 1539.99 g/mol. Its IUPAC name is 9-N-phenyl-9-N,20-N-bis(2-phenylphenyl)-20-N-[4-[3-(3-phenyl-N-[20-(N-(3-phenylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine.

Molecular Properties

• Compound Name: 9-N-phenyl-9-N,20-N-bis(2-phenylphenyl)-20-N-[4-[3-(3-phenyl-N-[20-(N-(3-phenylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
• PubChem CID: 146527034
• Molecular Formula: C112H74N4S2
• Molecular Weight: 1539.99 g/mol
• Exact Mass: 1538.54
• IUPAC Name: 9-N-phenyl-9-N,20-N-bis(2-phenylphenyl)-20-N-[4-[3-(3-phenyl-N-[20-(N-(3-phenylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine
• SMILES: c1ccc(-c2cccc(N(c3ccccc3)c3cc4c(sc5cc(N(c6cccc(-c7ccccc7)c6)c6cccc(-c7ccc(N(c8ccccc8-c8ccccc8)c8cc9c(sc%10cc(N(c%11ccccc%11)c%11ccccc%11-c%11ccccc%11)c%11ccccc%11c%109)c9ccccc89)cc7)c6)c6ccccc6c54)c4ccccc34)c2)cc1
• InChI: InChI=1S/C112H74N4S2/c1-7-34-75(35-8-1)80-42-31-49-86(68-80)113(83-45-15-5-16-46-83)103-71-99-109-95-58-23-19-54-91(95)105(73-107(109)117-111(99)97-60-25-21-56-93(97)103)114(87-50-32-43-81(69-87)76-36-9-2-10-37-76)88-51-33-44-82(70-88)77-64-66-85(67-65-77)116(102-63-30-28-53-90(102)79-40-13-4-14-41-79)104-72-100-110-96-59-24-20-55-92(96)106(74-108(110)118-112(100)98-61-26-22-57-94(98)104)115(84-47-17-6-18-48-84)101-62-29-27-52-89(101)78-38-11-3-12-39-78/h1-74H
• InChIKey: DWMYRQWQNPWKDX-UHFFFAOYSA-N
• XLogP: 33.25
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1539.99
LogP ≤ 5	33.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-N-phenyl-9-N,20-N-bis(2-phenylphenyl)-20-N-[4-[3-(3-phenyl-N-[20-(N-(3-phenylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine?

The IUPAC name of 9-N-phenyl-9-N,20-N-bis(2-phenylphenyl)-20-N-[4-[3-(3-phenyl-N-[20-(N-(3-phenylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine (CID 146527034) is 9-N-phenyl-9-N,20-N-bis(2-phenylphenyl)-20-N-[4-[3-(3-phenyl-N-[20-(N-(3-phenylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine.

What is the SMILES notation for 9-N-phenyl-9-N,20-N-bis(2-phenylphenyl)-20-N-[4-[3-(3-phenyl-N-[20-(N-(3-phenylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine?

The canonical SMILES for 9-N-phenyl-9-N,20-N-bis(2-phenylphenyl)-20-N-[4-[3-(3-phenyl-N-[20-(N-(3-phenylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine is c1ccc(-c2cccc(N(c3ccccc3)c3cc4c(sc5cc(N(c6cccc(-c7ccccc7)c6)c6cccc(-c7ccc(N(c8ccccc8-c8ccccc8)c8cc9c(sc%10cc(N(c%11ccccc%11)c%11ccccc%11-c%11ccccc%11)c%11ccccc%11c%109)c9ccccc89)cc7)c6)c6ccccc6c54)c4ccccc34)c2)cc1.

What is the InChIKey of 9-N-phenyl-9-N,20-N-bis(2-phenylphenyl)-20-N-[4-[3-(3-phenyl-N-[20-(N-(3-phenylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine?

The InChIKey is DWMYRQWQNPWKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H74N4S2/c1-7-34-75(35-8-1)80-42-31-49-86(68-80)113(83-45-15-5-16-46-83)103-71-99-109-95-58-23-19-54-91(95)105(73-107(109)117-111(99)97-60-25-21-56-93(97)103)114(87-50-32-43-81(69-87)76-36-9-2-10-37-76)88-51-33-44-82(70-88)77-64-66-85(67-65-77)116(102-63-30-28-53-90(102)79-40-13-4-14-41-79)104-72-100-110-96-59-24-20-55-92(96)106(74-108(110)118-112(100)98-61-26-22-57-94(98)104)115(84-47-17-6-18-48-84)101-62-29-27-52-89(101)78-38-11-3-12-39-78/h1-74H.

What are the key properties of 9-N-phenyl-9-N,20-N-bis(2-phenylphenyl)-20-N-[4-[3-(3-phenyl-N-[20-(N-(3-phenylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine?

9-N-phenyl-9-N,20-N-bis(2-phenylphenyl)-20-N-[4-[3-(3-phenyl-N-[20-(N-(3-phenylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine has a molecular weight of 1539.99 g/mol, XLogP of 33.25, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-N-phenyl-9-N,20-N-bis(2-phenylphenyl)-20-N-[4-[3-(3-phenyl-N-[20-(N-(3-phenylphenyl)anilino)-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]anilino)phenyl]phenyl]-12-thiapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,20-diamine is sourced from PubChem (CID 146527034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).