29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine

C61H32F4N4S3 — CID 130381657

About 29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine

29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine (PubChem CID 130381657) has the molecular formula C61H32F4N4S3 and a molecular weight of 993.15 g/mol. Its IUPAC name is 29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine.

Molecular Properties

• Compound Name: 29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine
• PubChem CID: 130381657
• Molecular Formula: C61H32F4N4S3
• Molecular Weight: 993.15 g/mol
• Exact Mass: 992.17
• IUPAC Name: 29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine
• SMILES: Fc1ccc(N(c2ccccc2)c2ccc3sc4c(cc5c6c4ccc4cc7c8cc(N(c9ccccc9)c9ccc(F)cc9F)ccc8sc7c(c46)n5-c4ccc5sc6cccnc6c5c4)c3c2)c(F)c1
• InChI: InChI=1S/C61H32F4N4S3/c62-34-14-20-49(47(64)27-34)67(36-8-3-1-4-9-36)38-17-23-53-42(29-38)44-26-33-13-19-41-57-51(69(59(56(33)57)61(44)72-53)40-18-24-54-46(31-40)58-55(70-54)12-7-25-66-58)32-45-43-30-39(16-22-52(43)71-60(41)45)68(37-10-5-2-6-11-37)50-21-15-35(63)28-48(50)65/h1-32H
• InChIKey: FHBWBXNRYZPSFX-UHFFFAOYSA-N
• XLogP: 19.37
• TPSA: 24.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.15
LogP ≤ 5	19.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine?

The IUPAC name of 29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine (CID 130381657) is 29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine.

What is the SMILES notation for 29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine?

The canonical SMILES for 29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine is Fc1ccc(N(c2ccccc2)c2ccc3sc4c(cc5c6c4ccc4cc7c8cc(N(c9ccccc9)c9ccc(F)cc9F)ccc8sc7c(c46)n5-c4ccc5sc6cccnc6c5c4)c3c2)c(F)c1.

What is the InChIKey of 29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine?

The InChIKey is FHBWBXNRYZPSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H32F4N4S3/c62-34-14-20-49(47(64)27-34)67(36-8-3-1-4-9-36)38-17-23-53-42(29-38)44-26-33-13-19-41-57-51(69(59(56(33)57)61(44)72-53)40-18-24-54-46(31-40)58-55(70-54)12-7-25-66-58)32-45-43-30-39(16-22-52(43)71-60(41)45)68(37-10-5-2-6-11-37)50-21-15-35(63)28-48(50)65/h1-32H.

What are the key properties of 29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine?

29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine has a molecular weight of 993.15 g/mol, XLogP of 19.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 29-([1]benzothiolo[3,2-b]pyridin-8-yl)-7-N,21-N-bis(2,4-difluorophenyl)-7-N,21-N-diphenyl-3,17-dithia-29-azaoctacyclo[24.2.1.02,10.04,9.012,28.015,27.016,24.018,23]nonacosa-1(28),2(10),4(9),5,7,11,13,15,18(23),19,21,24,26-tridecaene-7,21-diamine is sourced from PubChem (CID 130381657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).