1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(16-phenyl-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)benzene-1,3-diamine

C70H43N3S3 — CID 126718283

About 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(16-phenyl-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)benzene-1,3-diamine

1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(16-phenyl-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)benzene-1,3-diamine (PubChem CID 126718283) has the molecular formula C70H43N3S3 and a molecular weight of 1022.34 g/mol. Its IUPAC name is 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(16-phenyl-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(16-phenyl-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)benzene-1,3-diamine
• PubChem CID: 126718283
• Molecular Formula: C70H43N3S3
• Molecular Weight: 1022.34 g/mol
• Exact Mass: 1021.26
• IUPAC Name: 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(16-phenyl-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)benzene-1,3-diamine
• SMILES: c1ccc(N(c2cc(-c3ccc4c(c3)c3cc5c(ccc6c7ccccc7sc56)cc3n4-c3ccccc3)cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)c2)c2ccc3c(c2)sc2ccccc23)cc1
• InChI: InChI=1S/C70H43N3S3/c1-4-16-47(17-5-1)71(50-31-35-68-62(41-50)56-24-12-14-26-66(56)74-68)52-36-46(37-53(40-52)72(48-18-6-2-7-19-48)51-30-33-57-54-22-10-13-25-65(54)75-69(57)42-51)44-29-34-63-60(38-44)61-43-59-45(39-64(61)73(63)49-20-8-3-9-21-49)28-32-58-55-23-11-15-27-67(55)76-70(58)59/h1-43H
• InChIKey: HXGVEMKGXJITDD-UHFFFAOYSA-N
• XLogP: 21.65
• TPSA: 11.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.34
LogP ≤ 5	21.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(16-phenyl-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)benzene-1,3-diamine?

The IUPAC name of 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(16-phenyl-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)benzene-1,3-diamine (CID 126718283) is 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(16-phenyl-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)benzene-1,3-diamine.

What is the SMILES notation for 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(16-phenyl-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)benzene-1,3-diamine?

The canonical SMILES for 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(16-phenyl-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)benzene-1,3-diamine is c1ccc(N(c2cc(-c3ccc4c(c3)c3cc5c(ccc6c7ccccc7sc56)cc3n4-c3ccccc3)cc(N(c3ccccc3)c3ccc4sc5ccccc5c4c3)c2)c2ccc3c(c2)sc2ccccc23)cc1.

What is the InChIKey of 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(16-phenyl-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)benzene-1,3-diamine?

The InChIKey is HXGVEMKGXJITDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H43N3S3/c1-4-16-47(17-5-1)71(50-31-35-68-62(41-50)56-24-12-14-26-66(56)74-68)52-36-46(37-53(40-52)72(48-18-6-2-7-19-48)51-30-33-57-54-22-10-13-25-65(54)75-69(57)42-51)44-29-34-63-60(38-44)61-43-59-45(39-64(61)73(63)49-20-8-3-9-21-49)28-32-58-55-23-11-15-27-67(55)76-70(58)59/h1-43H.

What are the key properties of 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(16-phenyl-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)benzene-1,3-diamine?

1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(16-phenyl-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)benzene-1,3-diamine has a molecular weight of 1022.34 g/mol, XLogP of 21.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-5-(16-phenyl-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17(22),18,20-undecaen-20-yl)benzene-1,3-diamine is sourced from PubChem (CID 126718283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).