N-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine

C96H76N2 — CID 156568027

IUPACN-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)c3ccc4c(ccc5cc(-c6ccc7c(c6)C6(c8ccc(N(c9ccc(-c%10ccccc%10)cc9)c9cc%10ccccc%10c%10ccccc9%10)cc8-7)C7CC8CC(C7)CC6C8)ccc54)c3)cc2)cc1
InChIInChI=1S/C96H76N2/c1-3-13-63(14-4-1)65-25-31-76(32-26-65)97(79-36-41-91-88(57-79)85-20-11-12-22-90(85)95(91)72-45-59-43-60(47-72)48-73(95)46-59)78-35-40-83-71(54-78)24-23-70-53-67(29-38-82(70)83)68-30-39-86-89-58-80(37-42-92(89)96(93(86)55-68)74-49-61-44-62(51-74)52-75(96)50-61)98(77-33-27-66(28-34-77)64-15-5-2-6-16-64)94-56-69-17-7-8-18-81(69)84-19-9-10-21-87(84)94/h1-42,53-62,72-75H,43-52H2
InChIKeyCOWUAKDVISFSHQ-UHFFFAOYSA-N
MW1257.68 g/mol
LogP25.69
Rot. Bonds9

About N-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine

N-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine (PubChem CID 156568027) has the molecular formula C96H76N2 and a molecular weight of 1257.68 g/mol. Its IUPAC name is N-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine.

Molecular Properties

Compound NameN-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine
PubChem CID156568027
Molecular FormulaC96H76N2
Molecular Weight1257.68 g/mol
Exact Mass1256.60
IUPAC NameN-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine
SMILESc1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)c3ccc4c(ccc5cc(-c6ccc7c(c6)C6(c8ccc(N(c9ccc(-c%10ccccc%10)cc9)c9cc%10ccccc%10c%10ccccc9%10)cc8-7)C7CC8CC(C7)CC6C8)ccc54)c3)cc2)cc1
InChIInChI=1S/C96H76N2/c1-3-13-63(14-4-1)65-25-31-76(32-26-65)97(79-36-41-91-88(57-79)85-20-11-12-22-90(85)95(91)72-45-59-43-60(47-72)48-73(95)46-59)78-35-40-83-71(54-78)24-23-70-53-67(29-38-82(70)83)68-30-39-86-89-58-80(37-42-92(89)96(93(86)55-68)74-49-61-44-62(51-74)52-75(96)50-61)98(77-33-27-66(28-34-77)64-15-5-2-6-16-64)94-56-69-17-7-8-18-81(69)84-19-9-10-21-87(84)94/h1-42,53-62,72-75H,43-52H2
InChIKeyCOWUAKDVISFSHQ-UHFFFAOYSA-N
XLogP25.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001257.68
LogP ≤ 525.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-phenanthren-9-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156573590
N-naphthalen-2-yl-N-(4-spiro[adamantane-2,9'-fluorene]-3'-ylphenyl)phenanthren-9-amine
CID 156567366
N-phenanthren-2-yl-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567832
N-naphthalen-2-yl-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567778
N-phenanthren-2-yl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393603
N-(9,9-dimethylfluoren-3-yl)-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine;N-(3-naphthalen-1-ylphenyl)-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine;N-(4-phenanthren-2-ylphenyl)-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 157226955
N-(4-naphthalen-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)aniline
CID 155399537
N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155399590
N-(9,9-dimethyl-6-spiro[adamantane-2,9'-fluorene]-3'-ylfluoren-3-yl)-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine
CID 156573632
N-(9,9-dimethylfluoren-2-yl)-N-(4-naphthalen-1-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine;N-(9,9-dimethylfluoren-2-yl)-N-phenanthren-9-ylspiro[adamantane-2,9'-fluorene]-2'-amine;N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylnaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 158875023
N-(4-phenanthren-9-ylphenyl)-N-(2-phenylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 155393870
N-phenyl-N-(4-phenylphenyl)spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567704

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine?
The IUPAC name of N-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine (CID 156568027) is N-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine.
What is the SMILES notation for N-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine?
The canonical SMILES for N-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine is c1ccc(-c2ccc(N(c3ccc4c(c3)-c3ccccc3C43C4CC5CC(C4)CC3C5)c3ccc4c(ccc5cc(-c6ccc7c(c6)C6(c8ccc(N(c9ccc(-c%10ccccc%10)cc9)c9cc%10ccccc%10c%10ccccc9%10)cc8-7)C7CC8CC(C7)CC6C8)ccc54)c3)cc2)cc1.
What is the InChIKey of N-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine?
The InChIKey is COWUAKDVISFSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H76N2/c1-3-13-63(14-4-1)65-25-31-76(32-26-65)97(79-36-41-91-88(57-79)85-20-11-12-22-90(85)95(91)72-45-59-43-60(47-72)48-73(95)46-59)78-35-40-83-71(54-78)24-23-70-53-67(29-38-82(70)83)68-30-39-86-89-58-80(37-42-92(89)96(93(86)55-68)74-49-61-44-62(51-74)52-75(96)50-61)98(77-33-27-66(28-34-77)64-15-5-2-6-16-64)94-56-69-17-7-8-18-81(69)84-19-9-10-21-87(84)94/h1-42,53-62,72-75H,43-52H2.
What are the key properties of N-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine?
N-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine has a molecular weight of 1257.68 g/mol, XLogP of 25.69, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-9-yl-N-(4-phenylphenyl)-7'-[7-(4-phenyl-N-spiro[adamantane-2,9'-fluorene]-3'-ylanilino)phenanthren-2-yl]spiro[adamantane-2,9'-fluorene]-3'-amine is sourced from PubChem (CID 156568027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).