5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine

C102H57N7O4S4 — CID 166918115

IUPAC5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine
SMILESc1ccc2oc(-c3cc(Nc4cc5c(cc4-c4ccc(-c6ccc7c(c6)sc6cc(Nc8ccc(-c9nc%10ccccc%10s9)cc8-c8ccc9c(c8)c8cc(Nc%10cccc%11sc%12ccccc%12c%10%11)ccc8c8c%10ccccc%10oc98)cc(-c8nc9ccccc9s8)c67)cc4)oc4ccccc45)cc(-c4nc5ccccc5o4)c3)nc2c1
InChIInChI=1S/C102H57N7O4S4/c1-8-24-84-65(16-1)75-53-83(105-63-45-60(99-106-78-19-4-10-26-86(78)112-99)44-61(46-63)100-107-79-20-5-11-27-87(79)113-100)72(54-88(75)110-84)56-34-32-55(33-35-56)57-36-41-70-93(49-57)115-94-52-64(51-76(95(70)94)102-109-81-22-7-14-30-91(81)117-102)104-77-43-38-59(101-108-80-21-6-13-29-90(80)116-101)48-71(77)58-37-40-67-73(47-58)74-50-62(39-42-66(74)96-68-17-2-9-25-85(68)111-98(67)96)103-82-23-15-31-92-97(82)69-18-3-12-28-89(69)114-92/h1-54,103-105H
InChIKeyISJFFFMISMJXTL-UHFFFAOYSA-N
MW1572.89 g/mol
LogP30.93
Rot. Bonds13

About 5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine

5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine (PubChem CID 166918115) has the molecular formula C102H57N7O4S4 and a molecular weight of 1572.89 g/mol. Its IUPAC name is 5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine.

Molecular Properties

Compound Name5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine
PubChem CID166918115
Molecular FormulaC102H57N7O4S4
Molecular Weight1572.89 g/mol
Exact Mass1571.34
IUPAC Name5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine
SMILESc1ccc2oc(-c3cc(Nc4cc5c(cc4-c4ccc(-c6ccc7c(c6)sc6cc(Nc8ccc(-c9nc%10ccccc%10s9)cc8-c8ccc9c(c8)c8cc(Nc%10cccc%11sc%12ccccc%12c%10%11)ccc8c8c%10ccccc%10oc98)cc(-c8nc9ccccc9s8)c67)cc4)oc4ccccc45)cc(-c4nc5ccccc5o4)c3)nc2c1
InChIInChI=1S/C102H57N7O4S4/c1-8-24-84-65(16-1)75-53-83(105-63-45-60(99-106-78-19-4-10-26-86(78)112-99)44-61(46-63)100-107-79-20-5-11-27-87(79)113-100)72(54-88(75)110-84)56-34-32-55(33-35-56)57-36-41-70-93(49-57)115-94-52-64(51-76(95(70)94)102-109-81-22-7-14-30-91(81)117-102)104-77-43-38-59(101-108-80-21-6-13-29-90(80)116-101)48-71(77)58-37-40-67-73(47-58)74-50-62(39-42-66(74)96-68-17-2-9-25-85(68)111-98(67)96)103-82-23-15-31-92-97(82)69-18-3-12-28-89(69)114-92/h1-54,103-105H
InChIKeyISJFFFMISMJXTL-UHFFFAOYSA-N
XLogP30.93
TPSA140.21 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001572.89
LogP ≤ 530.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine?
The IUPAC name of 5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine (CID 166918115) is 5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine.
What is the SMILES notation for 5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine?
The canonical SMILES for 5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine is c1ccc2oc(-c3cc(Nc4cc5c(cc4-c4ccc(-c6ccc7c(c6)sc6cc(Nc8ccc(-c9nc%10ccccc%10s9)cc8-c8ccc9c(c8)c8cc(Nc%10cccc%11sc%12ccccc%12c%10%11)ccc8c8c%10ccccc%10oc98)cc(-c8nc9ccccc9s8)c67)cc4)oc4ccccc45)cc(-c4nc5ccccc5o4)c3)nc2c1.
What is the InChIKey of 5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine?
The InChIKey is ISJFFFMISMJXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H57N7O4S4/c1-8-24-84-65(16-1)75-53-83(105-63-45-60(99-106-78-19-4-10-26-86(78)112-99)44-61(46-63)100-107-79-20-5-11-27-87(79)113-100)72(54-88(75)110-84)56-34-32-55(33-35-56)57-36-41-70-93(49-57)115-94-52-64(51-76(95(70)94)102-109-81-22-7-14-30-91(81)117-102)104-77-43-38-59(101-108-80-21-6-13-29-90(80)116-101)48-71(77)58-37-40-67-73(47-58)74-50-62(39-42-66(74)96-68-17-2-9-25-85(68)111-98(67)96)103-82-23-15-31-92-97(82)69-18-3-12-28-89(69)114-92/h1-54,103-105H.
What are the key properties of 5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine?
5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine has a molecular weight of 1572.89 g/mol, XLogP of 30.93, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,3-benzothiazol-2-yl)-2-[[1-(1,3-benzothiazol-2-yl)-7-[4-[2-[3,5-bis(1,3-benzoxazol-2-yl)anilino]dibenzofuran-3-yl]phenyl]dibenzothiophen-3-yl]amino]phenyl]-N-dibenzothiophen-1-yl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8(13),9,11,15,17,19-decaen-10-amine is sourced from PubChem (CID 166918115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).