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

C55H49N — CID 168722361

IUPACN-phenanthren-2-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine
SMILESc1ccc2c(c1)-c1ccc(N(c3ccc4c(c3)-c3ccccc3C43C4CCC5CC(C4)CC3C5)c3ccc4c(ccc5ccccc54)c3)cc1C21CCCCC1
InChIInChI=1S/C55H49N/c1-8-26-54(27-9-1)50-14-6-4-12-46(50)48-24-21-43(34-53(48)54)56(41-20-23-45-38(32-41)18-17-37-10-2-3-11-44(37)45)42-22-25-52-49(33-42)47-13-5-7-15-51(47)55(52)39-19-16-35-28-36(30-39)31-40(55)29-35/h2-7,10-15,17-18,20-25,32-36,39-40H,1,8-9,16,19,26-31H2
InChIKeyOOBLUJLXVAKQML-UHFFFAOYSA-N
MW724.00 g/mol
LogP14.81
Rot. Bonds3

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

N-phenanthren-2-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine (PubChem CID 168722361) has the molecular formula C55H49N and a molecular weight of 724.00 g/mol. Its IUPAC name is N-phenanthren-2-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine.

Molecular Properties

Compound NameN-phenanthren-2-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine
PubChem CID168722361
Molecular FormulaC55H49N
Molecular Weight724.00 g/mol
Exact Mass723.39
IUPAC NameN-phenanthren-2-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine
SMILESc1ccc2c(c1)-c1ccc(N(c3ccc4c(c3)-c3ccccc3C43C4CCC5CC(C4)CC3C5)c3ccc4c(ccc5ccccc54)c3)cc1C21CCCCC1
InChIInChI=1S/C55H49N/c1-8-26-54(27-9-1)50-14-6-4-12-46(50)48-24-21-43(34-53(48)54)56(41-20-23-45-38(32-41)18-17-37-10-2-3-11-44(37)45)42-22-25-52-49(33-42)47-13-5-7-15-51(47)55(52)39-19-16-35-28-36(30-39)31-40(55)29-35/h2-7,10-15,17-18,20-25,32-36,39-40H,1,8-9,16,19,26-31H2
InChIKeyOOBLUJLXVAKQML-UHFFFAOYSA-N
XLogP14.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.00
LogP ≤ 514.81
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-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
N-[4-(4-phenylphenyl)phenyl]-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine
CID 168722865
N-(3-naphthalen-1-ylphenyl)-N-spiro[cyclopentane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine
CID 168722683
9-phenyl-N-spiro[cyclohexane-1,9'-fluorene]-2'-yl-N-spiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-ylcarbazol-2-amine
CID 168722791
N-phenyl-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 168722611
N-(9,9-dimethylfluoren-2-yl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-2-amine
CID 168722320
N-phenanthren-2-yl-N-phenylspiro[adamantane-2,9'-fluorene]-2'-amine
CID 155399590
N-phenanthren-2-yl-N-[4-(4-phenylphenyl)phenyl]spiro[adamantane-2,9'-fluorene]-3'-amine
CID 156567832
N-(3-phenylphenyl)-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[adamantane-2,9'-fluorene]-3'-amine
CID 168723100
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-(9,9-dimethylfluoren-3-yl)-N-spiro[cyclohexane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-3'-amine
CID 168722678
N-(4-naphthalen-2-ylphenyl)-N-spiro[cyclopentane-1,9'-fluorene]-3'-ylspiro[adamantane-2,9'-fluorene]-3'-amine
CID 168722677

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine?
The IUPAC name of 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) is N-phenanthren-2-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine.
What is the SMILES notation for N-phenanthren-2-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine?
The canonical SMILES for N-phenanthren-2-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine is c1ccc2c(c1)-c1ccc(N(c3ccc4c(c3)-c3ccccc3C43C4CCC5CC(C4)CC3C5)c3ccc4c(ccc5ccccc54)c3)cc1C21CCCCC1.
What is the InChIKey of N-phenanthren-2-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine?
The InChIKey is OOBLUJLXVAKQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H49N/c1-8-26-54(27-9-1)50-14-6-4-12-46(50)48-24-21-43(34-53(48)54)56(41-20-23-45-38(32-41)18-17-37-10-2-3-11-44(37)45)42-22-25-52-49(33-42)47-13-5-7-15-51(47)55(52)39-19-16-35-28-36(30-39)31-40(55)29-35/h2-7,10-15,17-18,20-25,32-36,39-40H,1,8-9,16,19,26-31H2.
What are the key properties of N-phenanthren-2-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine?
N-phenanthren-2-yl-N-spiro[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine has a molecular weight of 724.00 g/mol, XLogP of 14.81, 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[cyclohexane-1,9'-fluorene]-2'-ylspiro[fluorene-9,2'-tricyclo[4.3.1.13,8]undecane]-3-amine is sourced from PubChem (CID 168722361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).