N-phenanthren-2-yl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine

C54H47N — CID 168722503

IUPACN-phenanthren-2-yl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine
SMILESc1ccc2c(c1)-c1cc(N(c3ccc4c(ccc5ccccc54)c3)c3cccc4c3-c3ccccc3C43C4CCC5CC(C4)CC3C5)ccc1C21CCCC1
InChIInChI=1S/C54H47N/c1-2-11-42-36(10-1)19-20-37-32-40(22-24-43(37)42)55(41-23-25-48-46(33-41)44-12-3-5-14-47(44)53(48)26-7-8-27-53)51-17-9-16-50-52(51)45-13-4-6-15-49(45)54(50)38-21-18-34-28-35(30-38)31-39(54)29-34/h1-6,9-17,19-20,22-25,32-35,38-39H,7-8,18,21,26-31H2
InChIKeyWQODSXSZPVMIJE-UHFFFAOYSA-N
MW709.98 g/mol
LogP14.42
Rot. Bonds3

About N-phenanthren-2-yl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine

N-phenanthren-2-yl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine (PubChem CID 168722503) has the molecular formula C54H47N and a molecular weight of 709.98 g/mol. Its IUPAC name is N-phenanthren-2-yl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine.

Molecular Properties

Compound NameN-phenanthren-2-yl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine
PubChem CID168722503
Molecular FormulaC54H47N
Molecular Weight709.98 g/mol
Exact Mass709.37
IUPAC NameN-phenanthren-2-yl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine
SMILESc1ccc2c(c1)-c1cc(N(c3ccc4c(ccc5ccccc54)c3)c3cccc4c3-c3ccccc3C43C4CCC5CC(C4)CC3C5)ccc1C21CCCC1
InChIInChI=1S/C54H47N/c1-2-11-42-36(10-1)19-20-37-32-40(22-24-43(37)42)55(41-23-25-48-46(33-41)44-12-3-5-14-47(44)53(48)26-7-8-27-53)51-17-9-16-50-52(51)45-13-4-6-15-49(45)54(50)38-21-18-34-28-35(30-38)31-39(54)29-34/h1-6,9-17,19-20,22-25,32-35,38-39H,7-8,18,21,26-31H2
InChIKeyWQODSXSZPVMIJE-UHFFFAOYSA-N
XLogP14.42
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.98
LogP ≤ 514.42
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-(4-naphthalen-1-ylphenyl)-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine
CID 168723097
N-phenanthren-2-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine
CID 168722361
N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-4'-amine
CID 168722293
N-naphthalen-2-yl-N-phenylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine
CID 167056455
1-N,6-N-diphenyl-6-N-spiro[adamantane-2,9'-fluorene]-3'-yl-1-N-spiro[adamantane-2,9'-fluorene]-4'-ylpyrene-1,6-diamine
CID 166050368
N-naphthalen-2-yl-N-spiro[adamantane-2,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-4'-amine
CID 168722460
N-[4-(4-phenylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-4'-amine
CID 168722415
N-(3-phenylphenyl)-N-spiro[cyclopentane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-4'-amine
CID 168723059
N-naphthalen-1-yl-N-spiro[bicyclo[2.2.1]heptane-2,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine
CID 168722690
N-spiro[cyclopentane-1,9'-fluorene]-2'-yl-N-spiro[fluorene-9,12'-tricyclo[4.4.1.13,9]dodecane]-3-yldibenzofuran-1-amine
CID 168722338
N-(3-naphthalen-1-ylphenyl)-N-spiro[cyclopentane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine
CID 168722683
N-phenanthren-2-yl-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567832

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine?
The IUPAC name of N-phenanthren-2-yl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine (CID 168722503) is N-phenanthren-2-yl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine.
What is the SMILES notation for N-phenanthren-2-yl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine?
The canonical SMILES for N-phenanthren-2-yl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine is c1ccc2c(c1)-c1cc(N(c3ccc4c(ccc5ccccc54)c3)c3cccc4c3-c3ccccc3C43C4CCC5CC(C4)CC3C5)ccc1C21CCCC1.
What is the InChIKey of N-phenanthren-2-yl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine?
The InChIKey is WQODSXSZPVMIJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H47N/c1-2-11-42-36(10-1)19-20-37-32-40(22-24-43(37)42)55(41-23-25-48-46(33-41)44-12-3-5-14-47(44)53(48)26-7-8-27-53)51-17-9-16-50-52(51)45-13-4-6-15-49(45)54(50)38-21-18-34-28-35(30-38)31-39(54)29-34/h1-6,9-17,19-20,22-25,32-35,38-39H,7-8,18,21,26-31H2.
What are the key properties of N-phenanthren-2-yl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine?
N-phenanthren-2-yl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine has a molecular weight of 709.98 g/mol, XLogP of 14.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-2-yl-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-4-amine is sourced from PubChem (CID 168722503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).