N-dibenzofuran-2-yl-7-[4-(7-dibenzofuran-3-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19,21,23-dodecaen-3-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine

C200H119F6N13O3S3 — CID 158216404

About N-dibenzofuran-2-yl-7-[4-(7-dibenzofuran-3-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19,21,23-dodecaen-3-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine

N-dibenzofuran-2-yl-7-[4-(7-dibenzofuran-3-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19,21,23-dodecaen-3-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine (PubChem CID 158216404) has the molecular formula C200H119F6N13O3S3 and a molecular weight of 2962.43 g/mol. Its IUPAC name is N-dibenzofuran-2-yl-7-[4-(7-dibenzofuran-3-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19,21,23-dodecaen-3-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: N-dibenzofuran-2-yl-7-[4-(7-dibenzofuran-3-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19,21,23-dodecaen-3-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 158216404
• Molecular Formula: C200H119F6N13O3S3
• Molecular Weight: 2962.43 g/mol
• Exact Mass: 2959.86
• IUPAC Name: N-dibenzofuran-2-yl-7-[4-(7-dibenzofuran-3-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19,21,23-dodecaen-3-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine
• SMILES: FC(F)(F)c1ccc(-c2cccc(N(c3ccc(C(F)(F)F)cc3)c3ccc(-c4ccc(-n5c6ccc(-c7ccc8ccccc8c7)cc6c6c7ccccc7c7ccccc7c65)cc4)c4nsnc34)c2)cc1.c1ccc(-c2ccc(N(c3ccc4oc5ccccc5c4c3)c3ccc(-c4ccc(-n5c6ccc(-c7ccc8c(c7)oc7ccccc78)cc6c6c7ccccc7c7cc8ccccc8cc7c65)cc4)c4nsnc34)cc2)cc1.c1ccc(N(c2cccc(N3c4ccccc4Oc4ccccc43)c2)c2ccc(-c3ccc(-n4c5ccc(-c6ccc7ccccc7c6)cc5c5c6ccccc6c6ccccc6c54)cc3)c3nsnc23)cc1
• InChI: InChI=1S/C72H42N4O2S.C66H41N5OS.C62H36F6N4S/c1-2-12-43(13-3-1)44-22-28-50(29-23-44)75(52-32-37-67-60(42-52)56-18-9-11-21-66(56)77-67)64-36-34-53(70-71(64)74-79-73-70)45-24-30-51(31-25-45)76-63-35-27-48(49-26-33-57-55-17-8-10-20-65(55)78-68(57)41-49)40-62(63)69-58-19-7-6-16-54(58)59-38-46-14-4-5-15-47(46)39-61(59)72(69)76;1-2-17-47(18-3-1)69(49-19-14-20-50(41-49)70-58-25-10-12-27-61(58)72-62-28-13-11-26-59(62)70)60-38-36-51(64-65(60)68-73-67-64)43-31-34-48(35-32-43)71-57-37-33-46(45-30-29-42-15-4-5-16-44(42)39-45)40-56(57)63-54-23-8-6-21-52(54)53-22-7-9-24-55(53)66(63)71;63-61(64,65)44-23-18-38(19-24-44)41-10-7-11-48(35-41)71(46-29-25-45(26-30-46)62(66,67)68)56-33-31-49(58-59(56)70-73-69-58)39-20-27-47(28-21-39)72-55-32-22-43(42-17-16-37-8-1-2-9-40(37)34-42)36-54(55)57-52-14-5-3-12-50(52)51-13-4-6-15-53(51)60(57)72/h1-42H;1-41H;1-36H
• InChIKey: GCRZAISMZVOCIB-UHFFFAOYSA-N
• XLogP: 57.90
• TPSA: 140.60 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 225
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2962.43
LogP ≤ 5	57.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-2-yl-7-[4-(7-dibenzofuran-3-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19,21,23-dodecaen-3-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine?

The IUPAC name of N-dibenzofuran-2-yl-7-[4-(7-dibenzofuran-3-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19,21,23-dodecaen-3-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine (CID 158216404) is N-dibenzofuran-2-yl-7-[4-(7-dibenzofuran-3-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19,21,23-dodecaen-3-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine.

What is the SMILES notation for N-dibenzofuran-2-yl-7-[4-(7-dibenzofuran-3-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19,21,23-dodecaen-3-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine?

The canonical SMILES for N-dibenzofuran-2-yl-7-[4-(7-dibenzofuran-3-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19,21,23-dodecaen-3-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine is FC(F)(F)c1ccc(-c2cccc(N(c3ccc(C(F)(F)F)cc3)c3ccc(-c4ccc(-n5c6ccc(-c7ccc8ccccc8c7)cc6c6c7ccccc7c7ccccc7c65)cc4)c4nsnc34)c2)cc1.c1ccc(-c2ccc(N(c3ccc4oc5ccccc5c4c3)c3ccc(-c4ccc(-n5c6ccc(-c7ccc8c(c7)oc7ccccc78)cc6c6c7ccccc7c7cc8ccccc8cc7c65)cc4)c4nsnc34)cc2)cc1.c1ccc(N(c2cccc(N3c4ccccc4Oc4ccccc43)c2)c2ccc(-c3ccc(-n4c5ccc(-c6ccc7ccccc7c6)cc5c5c6ccccc6c6ccccc6c54)cc3)c3nsnc23)cc1.

What is the InChIKey of N-dibenzofuran-2-yl-7-[4-(7-dibenzofuran-3-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19,21,23-dodecaen-3-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine?

The InChIKey is GCRZAISMZVOCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H42N4O2S.C66H41N5OS.C62H36F6N4S/c1-2-12-43(13-3-1)44-22-28-50(29-23-44)75(52-32-37-67-60(42-52)56-18-9-11-21-66(56)77-67)64-36-34-53(70-71(64)74-79-73-70)45-24-30-51(31-25-45)76-63-35-27-48(49-26-33-57-55-17-8-10-20-65(55)78-68(57)41-49)40-62(63)69-58-19-7-6-16-54(58)59-38-46-14-4-5-15-47(46)39-61(59)72(69)76;1-2-17-47(18-3-1)69(49-19-14-20-50(41-49)70-58-25-10-12-27-61(58)72-62-28-13-11-26-59(62)70)60-38-36-51(64-65(60)68-73-67-64)43-31-34-48(35-32-43)71-57-37-33-46(45-30-29-42-15-4-5-16-44(42)39-45)40-56(57)63-54-23-8-6-21-52(54)53-22-7-9-24-55(53)66(63)71;63-61(64,65)44-23-18-38(19-24-44)41-10-7-11-48(35-41)71(46-29-25-45(26-30-46)62(66,67)68)56-33-31-49(58-59(56)70-73-69-58)39-20-27-47(28-21-39)72-55-32-22-43(42-17-16-37-8-1-2-9-40(37)34-42)36-54(55)57-52-14-5-3-12-50(52)51-13-4-6-15-53(51)60(57)72/h1-42H;1-41H;1-36H.

What are the key properties of N-dibenzofuran-2-yl-7-[4-(7-dibenzofuran-3-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19,21,23-dodecaen-3-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine?

N-dibenzofuran-2-yl-7-[4-(7-dibenzofuran-3-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19,21,23-dodecaen-3-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine has a molecular weight of 2962.43 g/mol, XLogP of 57.90, 21 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzofuran-2-yl-7-[4-(7-dibenzofuran-3-yl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.019,24]pentacosa-1(25),2(10),4(9),5,7,11,13,15,17,19,21,23-dodecaen-3-yl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-(3-phenoxazin-10-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine;7-[4-(17-naphthalen-2-yl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-21-yl)phenyl]-N-[4-(trifluoromethyl)phenyl]-N-[3-[4-(trifluoromethyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 158216404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).