7-[4-[7-(9H-fluoren-2-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-(3-phenylphenyl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine

C73H46N4S — CID 155136112

About 7-[4-[7-(9H-fluoren-2-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-(3-phenylphenyl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine

7-[4-[7-(9H-fluoren-2-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-(3-phenylphenyl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 155136112) has the molecular formula C73H46N4S and a molecular weight of 1011.27 g/mol. Its IUPAC name is 7-[4-[7-(9H-fluoren-2-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-(3-phenylphenyl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

• Compound Name: 7-[4-[7-(9H-fluoren-2-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-(3-phenylphenyl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
• PubChem CID: 155136112
• Molecular Formula: C73H46N4S
• Molecular Weight: 1011.27 g/mol
• Exact Mass: 1010.34
• IUPAC Name: 7-[4-[7-(9H-fluoren-2-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-(3-phenylphenyl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
• SMILES: c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc(-c4ccc(-n5c6ccc(-c7ccc8c(c7)Cc7ccccc7-8)cc6c6c7ccccc7c7cc8ccccc8cc7c65)cc4)c4nsnc34)cc2)cc1
• InChI: InChI=1S/C73H46N4S/c1-3-14-46(15-4-1)48-26-32-57(33-27-48)76(59-22-13-21-50(42-59)47-16-5-2-6-17-47)69-39-37-62(71-72(69)75-78-74-71)49-28-34-58(35-29-49)77-68-38-31-54(53-30-36-61-56(40-53)41-55-20-9-10-23-60(55)61)45-67(68)70-64-25-12-11-24-63(64)65-43-51-18-7-8-19-52(51)44-66(65)73(70)77/h1-40,42-45H,41H2
• InChIKey: RVZZZDINSPAWRR-UHFFFAOYSA-N
• XLogP: 19.96
• TPSA: 33.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1011.27
LogP ≤ 5	19.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 7-[4-[7-(9H-fluoren-2-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-(3-phenylphenyl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine?

The IUPAC name of 7-[4-[7-(9H-fluoren-2-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-(3-phenylphenyl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine (CID 155136112) is 7-[4-[7-(9H-fluoren-2-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-(3-phenylphenyl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine.

What is the SMILES notation for 7-[4-[7-(9H-fluoren-2-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-(3-phenylphenyl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine?

The canonical SMILES for 7-[4-[7-(9H-fluoren-2-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-(3-phenylphenyl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine is c1ccc(-c2ccc(N(c3cccc(-c4ccccc4)c3)c3ccc(-c4ccc(-n5c6ccc(-c7ccc8c(c7)Cc7ccccc7-8)cc6c6c7ccccc7c7cc8ccccc8cc7c65)cc4)c4nsnc34)cc2)cc1.

What is the InChIKey of 7-[4-[7-(9H-fluoren-2-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-(3-phenylphenyl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine?

The InChIKey is RVZZZDINSPAWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H46N4S/c1-3-14-46(15-4-1)48-26-32-57(33-27-48)76(59-22-13-21-50(42-59)47-16-5-2-6-17-47)69-39-37-62(71-72(69)75-78-74-71)49-28-34-58(35-29-49)77-68-38-31-54(53-30-36-61-56(40-53)41-55-20-9-10-23-60(55)61)45-67(68)70-64-25-12-11-24-63(64)65-43-51-18-7-8-19-52(51)44-66(65)73(70)77/h1-40,42-45H,41H2.

What are the key properties of 7-[4-[7-(9H-fluoren-2-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-(3-phenylphenyl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine?

7-[4-[7-(9H-fluoren-2-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-(3-phenylphenyl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 1011.27 g/mol, XLogP of 19.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[7-(9H-fluoren-2-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-(3-phenylphenyl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 155136112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).