[3-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-3-phenylaziridin-2-yl]-phenylmethanamine

C55H43N3 — CID 145313728

IUPAC[3-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-3-phenylaziridin-2-yl]-phenylmethanamine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccc(-c3ccc(C4(c5ccccc5)NC4C(N)c4ccccc4)cc3)cc21
InChIInChI=1S/C55H43N3/c1-53(2)42-22-10-11-23-43(42)54(45-24-12-14-27-49(45)58-48-26-13-9-20-40(48)41-21-15-25-46(54)51(41)58)44-33-30-37(34-47(44)53)35-28-31-39(32-29-35)55(38-18-7-4-8-19-38)52(57-55)50(56)36-16-5-3-6-17-36/h3-34,50,52,57H,56H2,1-2H3
InChIKeyJIWIDMCWXHMEEY-UHFFFAOYSA-N
MW745.97 g/mol
LogP11.70
Rot. Bonds5

About [3-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-3-phenylaziridin-2-yl]-phenylmethanamine

[3-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-3-phenylaziridin-2-yl]-phenylmethanamine (PubChem CID 145313728) has the molecular formula C55H43N3 and a molecular weight of 745.97 g/mol. Its IUPAC name is [3-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-3-phenylaziridin-2-yl]-phenylmethanamine.

Molecular Properties

Compound Name[3-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-3-phenylaziridin-2-yl]-phenylmethanamine
PubChem CID145313728
Molecular FormulaC55H43N3
Molecular Weight745.97 g/mol
Exact Mass745.35
IUPAC Name[3-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-3-phenylaziridin-2-yl]-phenylmethanamine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccc(-c3ccc(C4(c5ccccc5)NC4C(N)c4ccccc4)cc3)cc21
InChIInChI=1S/C55H43N3/c1-53(2)42-22-10-11-23-43(42)54(45-24-12-14-27-49(45)58-48-26-13-9-20-40(48)41-21-15-25-46(54)51(41)58)44-33-30-37(34-47(44)53)35-28-31-39(32-29-35)55(38-18-7-4-8-19-38)52(57-55)50(56)36-16-5-3-6-17-36/h3-34,50,52,57H,56H2,1-2H3
InChIKeyJIWIDMCWXHMEEY-UHFFFAOYSA-N
XLogP11.70
TPSA52.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.97
LogP ≤ 511.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [3-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-3-phenylaziridin-2-yl]-phenylmethanamine with MolForge

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Related Compounds

2'-(4-carbazol-9-ylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]
CID 135140042
2'-(4-diphenylphosphorylphenyl)-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]
CID 135140448
2'-dibenzofuran-2-yl-10',10'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]
CID 135140041
10',10'-dimethyl-N,N-bis(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-anthracene]-2'-amine
CID 135140047
2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 135139924
13-(2-methylphenyl)-13-(3-phenylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 146520184
2'-dibenzothiophen-4-yl-9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]
CID 135140336
5',5'-dimethyl-2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline]
CID 140878577
13-phenyl-13-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
CID 145273154
2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-thioxanthene]
CID 135139965
13,13-diphenyl-5-(9,9,10-triphenylacridin-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14,16,18-nonaene
CID 71036448
2'-(4-fluorophenyl)-5',5'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-benzo[b][1]benzosiline]
CID 140878624

Frequently Asked Questions

What is the IUPAC name of [3-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-3-phenylaziridin-2-yl]-phenylmethanamine?
The IUPAC name of [3-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-3-phenylaziridin-2-yl]-phenylmethanamine (CID 145313728) is [3-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-3-phenylaziridin-2-yl]-phenylmethanamine.
What is the SMILES notation for [3-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-3-phenylaziridin-2-yl]-phenylmethanamine?
The canonical SMILES for [3-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-3-phenylaziridin-2-yl]-phenylmethanamine is CC1(C)c2ccccc2C2(c3ccccc3-n3c4ccccc4c4cccc2c43)c2ccc(-c3ccc(C4(c5ccccc5)NC4C(N)c4ccccc4)cc3)cc21.
What is the InChIKey of [3-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-3-phenylaziridin-2-yl]-phenylmethanamine?
The InChIKey is JIWIDMCWXHMEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H43N3/c1-53(2)42-22-10-11-23-43(42)54(45-24-12-14-27-49(45)58-48-26-13-9-20-40(48)41-21-15-25-46(54)51(41)58)44-33-30-37(34-47(44)53)35-28-31-39(32-29-35)55(38-18-7-4-8-19-38)52(57-55)50(56)36-16-5-3-6-17-36/h3-34,50,52,57H,56H2,1-2H3.
What are the key properties of [3-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-3-phenylaziridin-2-yl]-phenylmethanamine?
[3-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-3-phenylaziridin-2-yl]-phenylmethanamine has a molecular weight of 745.97 g/mol, XLogP of 11.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(9',9'-dimethylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-anthracene]-2'-yl)phenyl]-3-phenylaziridin-2-yl]-phenylmethanamine is sourced from PubChem (CID 145313728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).