7-[4-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-bis[3-[5-(4-phenylphenyl)benzo[b]carbazol-2-yl]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-(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

C228H139F6N15OS3 — CID 160574519

About 7-[4-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-bis[3-[5-(4-phenylphenyl)benzo[b]carbazol-2-yl]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-(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

7-[4-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-bis[3-[5-(4-phenylphenyl)benzo[b]carbazol-2-yl]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-(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 160574519) has the molecular formula C228H139F6N15OS3 and a molecular weight of 3314.91 g/mol. Its IUPAC name is 7-[4-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-bis[3-[5-(4-phenylphenyl)benzo[b]carbazol-2-yl]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-(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: 7-[4-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-bis[3-[5-(4-phenylphenyl)benzo[b]carbazol-2-yl]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-(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: 160574519
• Molecular Formula: C228H139F6N15OS3
• Molecular Weight: 3314.91 g/mol
• Exact Mass: 3312.04
• IUPAC Name: 7-[4-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-bis[3-[5-(4-phenylphenyl)benzo[b]carbazol-2-yl]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-(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(-n3c4ccc(-c5cccc(N(c6cccc(-c7ccc8c(c7)c7cc9ccccc9cc7n8-c7ccc(-c8ccccc8)cc7)c6)c6ccc(-c7ccc(-n8c9ccc%10ccccc%10c9c9ccc%10ccccc%10c98)cc7)c7nsnc67)c5)cc4c4cc5ccccc5cc43)cc2)cc1.c1ccc(N(c2cccc(N3c4ccccc4Oc4ccccc43)c2)c2ccc(-c3ccc(-n4c5ccc(-c6ccc7ccccc7c6)cc5c5c6ccccc6c6ccccc6c54)cc3)c3nsnc23)cc1
• InChI: InChI=1S/C100H62N6S.C66H41N5OS.C62H36F6N4S/c1-3-17-63(18-4-1)65-33-43-78(44-34-65)104-91-51-41-76(59-87(91)89-57-72-23-7-9-25-74(72)61-95(89)104)70-27-15-29-81(55-70)103(82-30-16-28-71(56-82)77-42-52-92-88(60-77)90-58-73-24-8-10-26-75(73)62-96(90)105(92)79-45-35-66(36-46-79)64-19-5-2-6-20-64)94-54-50-84(98-99(94)102-107-101-98)69-37-47-80(48-38-69)106-93-53-40-67-21-11-13-31-83(67)97(93)86-49-39-68-22-12-14-32-85(68)100(86)106;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/h1-62H;1-41H;1-36H
• InChIKey: RAYYMNVIUUKLJV-UHFFFAOYSA-N
• XLogP: 64.78
• TPSA: 124.18 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 253
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3314.91
LogP ≤ 5	64.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-bis[3-[5-(4-phenylphenyl)benzo[b]carbazol-2-yl]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-(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 7-[4-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-bis[3-[5-(4-phenylphenyl)benzo[b]carbazol-2-yl]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-(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 160574519) is 7-[4-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-bis[3-[5-(4-phenylphenyl)benzo[b]carbazol-2-yl]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-(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 7-[4-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-bis[3-[5-(4-phenylphenyl)benzo[b]carbazol-2-yl]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-(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 7-[4-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-bis[3-[5-(4-phenylphenyl)benzo[b]carbazol-2-yl]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-(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(-n3c4ccc(-c5cccc(N(c6cccc(-c7ccc8c(c7)c7cc9ccccc9cc7n8-c7ccc(-c8ccccc8)cc7)c6)c6ccc(-c7ccc(-n8c9ccc%10ccccc%10c9c9ccc%10ccccc%10c98)cc7)c7nsnc67)c5)cc4c4cc5ccccc5cc43)cc2)cc1.c1ccc(N(c2cccc(N3c4ccccc4Oc4ccccc43)c2)c2ccc(-c3ccc(-n4c5ccc(-c6ccc7ccccc7c6)cc5c5c6ccccc6c6ccccc6c54)cc3)c3nsnc23)cc1.

What is the InChIKey of 7-[4-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-bis[3-[5-(4-phenylphenyl)benzo[b]carbazol-2-yl]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-(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 RAYYMNVIUUKLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H62N6S.C66H41N5OS.C62H36F6N4S/c1-3-17-63(18-4-1)65-33-43-78(44-34-65)104-91-51-41-76(59-87(91)89-57-72-23-7-9-25-74(72)61-95(89)104)70-27-15-29-81(55-70)103(82-30-16-28-71(56-82)77-42-52-92-88(60-77)90-58-73-24-8-10-26-75(73)62-96(90)105(92)79-45-35-66(36-46-79)64-19-5-2-6-20-64)94-54-50-84(98-99(94)102-107-101-98)69-37-47-80(48-38-69)106-93-53-40-67-21-11-13-31-83(67)97(93)86-49-39-68-22-12-14-32-85(68)100(86)106;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/h1-62H;1-41H;1-36H.

What are the key properties of 7-[4-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-bis[3-[5-(4-phenylphenyl)benzo[b]carbazol-2-yl]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-(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?

7-[4-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-bis[3-[5-(4-phenylphenyl)benzo[b]carbazol-2-yl]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-(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 3314.91 g/mol, XLogP of 64.78, 25 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)phenyl]-N,N-bis[3-[5-(4-phenylphenyl)benzo[b]carbazol-2-yl]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-(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 160574519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).