N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine

C60H47N — CID 170216571

IUPACN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4ccc5c(c4)C4(CC6CCC4C6)c4ccccc4-5)c4ccccc4-c4ccc5c(ccc6ccccc65)c4)c3)c21
InChIInChI=1S/C60H47N/c1-59(2)54-22-8-5-19-51(54)53-21-12-20-49(58(53)59)40-14-11-15-44(35-40)61(45-30-32-52-50-18-6-9-23-55(50)60(56(52)36-45)37-38-25-29-43(60)33-38)57-24-10-7-17-48(57)42-28-31-47-41(34-42)27-26-39-13-3-4-16-46(39)47/h3-24,26-28,30-32,34-36,38,43H,25,29,33,37H2,1-2H3
InChIKeySCSLJRBTFRNXJS-UHFFFAOYSA-N
MW782.04 g/mol
LogP16.19
Rot. Bonds5

About N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine

N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine (PubChem CID 170216571) has the molecular formula C60H47N and a molecular weight of 782.04 g/mol. Its IUPAC name is N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine.

Molecular Properties

Compound NameN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
PubChem CID170216571
Molecular FormulaC60H47N
Molecular Weight782.04 g/mol
Exact Mass781.37
IUPAC NameN-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
SMILESCC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4ccc5c(c4)C4(CC6CCC4C6)c4ccccc4-5)c4ccccc4-c4ccc5c(ccc6ccccc65)c4)c3)c21
InChIInChI=1S/C60H47N/c1-59(2)54-22-8-5-19-51(54)53-21-12-20-49(58(53)59)40-14-11-15-44(35-40)61(45-30-32-52-50-18-6-9-23-55(50)60(56(52)36-45)37-38-25-29-43(60)33-38)57-24-10-7-17-48(57)42-28-31-47-41(34-42)27-26-39-13-3-4-16-46(39)47/h3-24,26-28,30-32,34-36,38,43H,25,29,33,37H2,1-2H3
InChIKeySCSLJRBTFRNXJS-UHFFFAOYSA-N
XLogP16.19
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.04
LogP ≤ 516.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-(3-naphthalen-1-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170217152
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-yldibenzofuran-1-amine
CID 170216548
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170217106
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzothiol-7-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170215897
N-[4-(9,9-dimethylfluoren-1-yl)phenyl]-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylnaphtho[1,2-b][1]benzofuran-7-amine
CID 170215940
N-[2-(9,9-dimethylfluoren-1-yl)phenyl]-N-[4-[2-(4-phenylphenyl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170218290
N-[2-(4-tert-butylphenyl)phenyl]-N-[4-[2-(9,9-dimethylfluoren-1-yl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170218009
N-[6-[9,9-dimethyl-6-[N-phenanthren-9-yl-2-[2-(2-phenylphenyl)phenyl]anilino]fluoren-2-yl]phenanthren-1-yl]-N-[2-[2-(2-phenylphenyl)phenyl]phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-3'-amine
CID 170116445
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170216654
N-[9,9-bis(4-tert-butylphenyl)fluoren-4-yl]-N-[3-(9,9-dimethylfluoren-1-yl)phenyl]spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 170216586
N-naphthalen-2-yl-N-phenanthren-2-ylspiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 166508521
N-phenyl-N-(2-phenylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine
CID 166508502

Frequently Asked Questions

What is the IUPAC name of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?
The IUPAC name of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine (CID 170216571) is N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine.
What is the SMILES notation for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?
The canonical SMILES for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine is CC1(C)c2ccccc2-c2cccc(-c3cccc(N(c4ccc5c(c4)C4(CC6CCC4C6)c4ccccc4-5)c4ccccc4-c4ccc5c(ccc6ccccc65)c4)c3)c21.
What is the InChIKey of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?
The InChIKey is SCSLJRBTFRNXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H47N/c1-59(2)54-22-8-5-19-51(54)53-21-12-20-49(58(53)59)40-14-11-15-44(35-40)61(45-30-32-52-50-18-6-9-23-55(50)60(56(52)36-45)37-38-25-29-43(60)33-38)57-24-10-7-17-48(57)42-28-31-47-41(34-42)27-26-39-13-3-4-16-46(39)47/h3-24,26-28,30-32,34-36,38,43H,25,29,33,37H2,1-2H3.
What are the key properties of N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine?
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine has a molecular weight of 782.04 g/mol, XLogP of 16.19, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(2-phenanthren-2-ylphenyl)spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-amine is sourced from PubChem (CID 170216571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).