1-[2-[2-[20-[3-[9-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaen-14-yl]phenyl]-14-phenyl-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17(22),18,20-decaen-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine

C96H56N10OS — CID 155103819

About 1-[2-[2-[20-[3-[9-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaen-14-yl]phenyl]-14-phenyl-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17(22),18,20-decaen-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine

1-[2-[2-[20-[3-[9-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaen-14-yl]phenyl]-14-phenyl-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17(22),18,20-decaen-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine (PubChem CID 155103819) has the molecular formula C96H56N10OS and a molecular weight of 1397.64 g/mol. Its IUPAC name is 1-[2-[2-[20-[3-[9-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaen-14-yl]phenyl]-14-phenyl-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17(22),18,20-decaen-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine.

Molecular Properties

• Compound Name: 1-[2-[2-[20-[3-[9-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaen-14-yl]phenyl]-14-phenyl-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17(22),18,20-decaen-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine
• PubChem CID: 155103819
• Molecular Formula: C96H56N10OS
• Molecular Weight: 1397.64 g/mol
• Exact Mass: 1396.44
• IUPAC Name: 1-[2-[2-[20-[3-[9-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaen-14-yl]phenyl]-14-phenyl-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17(22),18,20-decaen-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine
• SMILES: c1ccc(-n2c3ccc4c(c5ccccc5n4-c4ccccc4-c4ccccc4-c4nccc5c4oc4ccccc45)c3n3c4cc(-c5cccc(-n6c7ccc8c(c9ccccc9n8-c8ccccc8-c8ccccc8-c8nccc9c8sc8ccccc89)c7n7c8ccccc8nc67)c5)ccc4nc23)cc1
• InChI: InChI=1S/C96H56N10OS/c1-2-24-59(25-3-1)101-82-49-47-81-88(72-36-11-18-41-78(72)103(81)75-38-15-8-29-63(75)61-27-4-6-33-67(61)89-93-69(51-53-97-89)65-31-12-20-43-85(65)107-93)92(82)106-84-56-58(45-46-74(84)100-95(101)106)57-23-22-26-60(55-57)102-83-50-48-80-87(91(83)105-79-42-19-14-37-73(79)99-96(102)105)71-35-10-17-40-77(71)104(80)76-39-16-9-30-64(76)62-28-5-7-34-68(62)90-94-70(52-54-98-90)66-32-13-21-44-86(66)108-94/h1-56H
• InChIKey: FBBYSIBUKMGATP-UHFFFAOYSA-N
• XLogP: 24.76
• TPSA: 93.24 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1397.64
LogP ≤ 5	24.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[20-[3-[9-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaen-14-yl]phenyl]-14-phenyl-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17(22),18,20-decaen-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine?

The IUPAC name of 1-[2-[2-[20-[3-[9-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaen-14-yl]phenyl]-14-phenyl-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17(22),18,20-decaen-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine (CID 155103819) is 1-[2-[2-[20-[3-[9-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaen-14-yl]phenyl]-14-phenyl-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17(22),18,20-decaen-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine.

What is the SMILES notation for 1-[2-[2-[20-[3-[9-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaen-14-yl]phenyl]-14-phenyl-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17(22),18,20-decaen-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine?

The canonical SMILES for 1-[2-[2-[20-[3-[9-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaen-14-yl]phenyl]-14-phenyl-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17(22),18,20-decaen-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine is c1ccc(-n2c3ccc4c(c5ccccc5n4-c4ccccc4-c4ccccc4-c4nccc5c4oc4ccccc45)c3n3c4cc(-c5cccc(-n6c7ccc8c(c9ccccc9n8-c8ccccc8-c8ccccc8-c8nccc9c8sc8ccccc89)c7n7c8ccccc8nc67)c5)ccc4nc23)cc1.

What is the InChIKey of 1-[2-[2-[20-[3-[9-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaen-14-yl]phenyl]-14-phenyl-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17(22),18,20-decaen-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine?

The InChIKey is FBBYSIBUKMGATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H56N10OS/c1-2-24-59(25-3-1)101-82-49-47-81-88(72-36-11-18-41-78(72)103(81)75-38-15-8-29-63(75)61-27-4-6-33-67(61)89-93-69(51-53-97-89)65-31-12-20-43-85(65)107-93)92(82)106-84-56-58(45-46-74(84)100-95(101)106)57-23-22-26-60(55-57)102-83-50-48-80-87(91(83)105-79-42-19-14-37-73(79)99-96(102)105)71-35-10-17-40-77(71)104(80)76-39-16-9-30-64(76)62-28-5-7-34-68(62)90-94-70(52-54-98-90)66-32-13-21-44-86(66)108-94/h1-56H.

What are the key properties of 1-[2-[2-[20-[3-[9-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaen-14-yl]phenyl]-14-phenyl-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17(22),18,20-decaen-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine?

1-[2-[2-[20-[3-[9-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaen-14-yl]phenyl]-14-phenyl-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17(22),18,20-decaen-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine has a molecular weight of 1397.64 g/mol, XLogP of 24.76, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[20-[3-[9-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17,19,21-decaen-14-yl]phenyl]-14-phenyl-9,14,16,23-tetrazahexacyclo[11.10.0.02,10.03,8.015,23.017,22]tricosa-1(13),2(10),3,5,7,11,15,17(22),18,20-decaen-9-yl]phenyl]phenyl]-[1]benzofuro[2,3-c]pyridine is sourced from PubChem (CID 155103819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).