5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthroline

C75H44N4O2 — CID 155476673

IUPAC5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthroline
SMILESc1ccc(-n2c(-c3ccc4c(c3)C3(c5cc(-c6cc7cccnc7c7nc(-c8ccc9c(c8)C8(c%10ccccc%10O9)c9ccccc9-c9ccccc98)ccc67)ccc5O4)c4ccccc4-c4ccccc43)nc3ccccc32)cc1
InChIInChI=1S/C75H44N4O2/c1-2-18-49(19-3-1)79-66-30-14-13-29-65(66)78-73(79)48-34-39-70-63(44-48)75(58-26-10-6-22-52(58)53-23-7-11-27-59(53)75)61-42-45(32-37-68(61)81-70)55-41-47-17-16-40-76-71(47)72-54(55)35-36-64(77-72)46-33-38-69-62(43-46)74(60-28-12-15-31-67(60)80-69)56-24-8-4-20-50(56)51-21-5-9-25-57(51)74/h1-44H
InChIKeyUVIMSKMZAISSNF-UHFFFAOYSA-N
MW1033.20 g/mol
LogP18.06
Rot. Bonds4

About 5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthroline

5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthroline (PubChem CID 155476673) has the molecular formula C75H44N4O2 and a molecular weight of 1033.20 g/mol. Its IUPAC name is 5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthroline.

Molecular Properties

Compound Name5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthroline
PubChem CID155476673
Molecular FormulaC75H44N4O2
Molecular Weight1033.20 g/mol
Exact Mass1032.35
IUPAC Name5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthroline
SMILESc1ccc(-n2c(-c3ccc4c(c3)C3(c5cc(-c6cc7cccnc7c7nc(-c8ccc9c(c8)C8(c%10ccccc%10O9)c9ccccc9-c9ccccc98)ccc67)ccc5O4)c4ccccc4-c4ccccc43)nc3ccccc32)cc1
InChIInChI=1S/C75H44N4O2/c1-2-18-49(19-3-1)79-66-30-14-13-29-65(66)78-73(79)48-34-39-70-63(44-48)75(58-26-10-6-22-52(58)53-23-7-11-27-59(53)75)61-42-45(32-37-68(61)81-70)55-41-47-17-16-40-76-71(47)72-54(55)35-36-64(77-72)46-33-38-69-62(43-46)74(60-28-12-15-31-67(60)80-69)56-24-8-4-20-50(56)51-21-5-9-25-57(51)74/h1-44H
InChIKeyUVIMSKMZAISSNF-UHFFFAOYSA-N
XLogP18.06
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001033.20
LogP ≤ 518.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthroline?
The IUPAC name of 5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthroline (CID 155476673) is 5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthroline.
What is the SMILES notation for 5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthroline?
The canonical SMILES for 5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthroline is c1ccc(-n2c(-c3ccc4c(c3)C3(c5cc(-c6cc7cccnc7c7nc(-c8ccc9c(c8)C8(c%10ccccc%10O9)c9ccccc9-c9ccccc98)ccc67)ccc5O4)c4ccccc4-c4ccccc43)nc3ccccc32)cc1.
What is the InChIKey of 5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthroline?
The InChIKey is UVIMSKMZAISSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H44N4O2/c1-2-18-49(19-3-1)79-66-30-14-13-29-65(66)78-73(79)48-34-39-70-63(44-48)75(58-26-10-6-22-52(58)53-23-7-11-27-59(53)75)61-42-45(32-37-68(61)81-70)55-41-47-17-16-40-76-71(47)72-54(55)35-36-64(77-72)46-33-38-69-62(43-46)74(60-28-12-15-31-67(60)80-69)56-24-8-4-20-50(56)51-21-5-9-25-57(51)74/h1-44H.
What are the key properties of 5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthroline?
5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthroline has a molecular weight of 1033.20 g/mol, XLogP of 18.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7'-(1-phenylbenzimidazol-2-yl)spiro[fluorene-9,9'-xanthene]-2'-yl]-2-spiro[fluorene-9,9'-xanthene]-2'-yl-1,10-phenanthroline is sourced from PubChem (CID 155476673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).