[2-[3-(N-[7-[4-[2-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,3-c]carbazol-5-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]phenyl]methanol

C76H48N4OS — CID 156662132

About [2-[3-(N-[7-[4-[2-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,3-c]carbazol-5-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]phenyl]methanol

[2-[3-(N-[7-[4-[2-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,3-c]carbazol-5-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]phenyl]methanol (PubChem CID 156662132) has the molecular formula C76H48N4OS and a molecular weight of 1065.31 g/mol. Its IUPAC name is [2-[3-(N-[7-[4-[2-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,3-c]carbazol-5-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]phenyl]methanol.

Molecular Properties

• Compound Name: [2-[3-(N-[7-[4-[2-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,3-c]carbazol-5-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]phenyl]methanol
• PubChem CID: 156662132
• Molecular Formula: C76H48N4OS
• Molecular Weight: 1065.31 g/mol
• Exact Mass: 1064.35
• IUPAC Name: [2-[3-(N-[7-[4-[2-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,3-c]carbazol-5-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]phenyl]methanol
• SMILES: OCc1ccccc1-c1cccc(N(c2ccccc2)c2ccc(-c3ccc(-n4c5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5c5c6cc7ccccc7cc6ccc54)cc3)c3nsnc23)c1
• InChI: InChI=1S/C76H48N4OS/c81-46-54-17-6-7-22-58(54)52-18-14-21-57(42-52)79(55-19-2-1-3-20-55)72-40-37-59(74-75(72)78-82-77-74)47-29-34-56(35-30-47)80-70-38-32-50(44-65(70)73-64-43-49-16-5-4-15-48(49)41-53(64)33-39-71(73)80)51-31-36-63-62-25-10-13-28-68(62)76(69(63)45-51)66-26-11-8-23-60(66)61-24-9-12-27-67(61)76/h1-45,81H,46H2
• InChIKey: UCUSXVDWPQSNJS-UHFFFAOYSA-N
• XLogP: 19.40
• TPSA: 54.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1065.31
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-(N-[7-[4-[2-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,3-c]carbazol-5-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]phenyl]methanol?

The IUPAC name of [2-[3-(N-[7-[4-[2-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,3-c]carbazol-5-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]phenyl]methanol (CID 156662132) is [2-[3-(N-[7-[4-[2-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,3-c]carbazol-5-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]phenyl]methanol.

What is the SMILES notation for [2-[3-(N-[7-[4-[2-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,3-c]carbazol-5-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]phenyl]methanol?

The canonical SMILES for [2-[3-(N-[7-[4-[2-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,3-c]carbazol-5-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]phenyl]methanol is OCc1ccccc1-c1cccc(N(c2ccccc2)c2ccc(-c3ccc(-n4c5ccc(-c6ccc7c(c6)C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc5c5c6cc7ccccc7cc6ccc54)cc3)c3nsnc23)c1.

What is the InChIKey of [2-[3-(N-[7-[4-[2-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,3-c]carbazol-5-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]phenyl]methanol?

The InChIKey is UCUSXVDWPQSNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H48N4OS/c81-46-54-17-6-7-22-58(54)52-18-14-21-57(42-52)79(55-19-2-1-3-20-55)72-40-37-59(74-75(72)78-82-77-74)47-29-34-56(35-30-47)80-70-38-32-50(44-65(70)73-64-43-49-16-5-4-15-48(49)41-53(64)33-39-71(73)80)51-31-36-63-62-25-10-13-28-68(62)76(69(63)45-51)66-26-11-8-23-60(66)61-24-9-12-27-67(61)76/h1-45,81H,46H2.

What are the key properties of [2-[3-(N-[7-[4-[2-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,3-c]carbazol-5-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]phenyl]methanol?

[2-[3-(N-[7-[4-[2-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,3-c]carbazol-5-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]phenyl]methanol has a molecular weight of 1065.31 g/mol, XLogP of 19.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-(N-[7-[4-[2-(9,9'-spirobi[fluorene]-2-yl)naphtho[2,3-c]carbazol-5-yl]phenyl]-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]phenyl]methanol is sourced from PubChem (CID 156662132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).