spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,4'-tetracyclo[5.3.1.03,9.05,9]undecane]

C33H27N — CID 167166718

IUPACspiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,4'-tetracyclo[5.3.1.03,9.05,9]undecane]
SMILESc1ccc2c(c1)-c1ccc3[nH]c4ccc5ccccc5c4c3c1C21C2CC3CC4CC1C2(C3)C4
InChIInChI=1S/C33H27N/c1-2-6-21-20(5-1)9-11-25-29(21)30-26(34-25)12-10-23-22-7-3-4-8-24(22)33(31(23)30)27-14-18-13-19-15-28(33)32(27,16-18)17-19/h1-12,18-19,27-28,34H,13-17H2
InChIKeyXFVSSZXRIMWPGE-UHFFFAOYSA-N
MW437.59 g/mol
LogP8.20
Rot. Bonds

About spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,4'-tetracyclo[5.3.1.03,9.05,9]undecane]

spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,4'-tetracyclo[5.3.1.03,9.05,9]undecane] (PubChem CID 167166718) has the molecular formula C33H27N and a molecular weight of 437.59 g/mol. Its IUPAC name is spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,4'-tetracyclo[5.3.1.03,9.05,9]undecane].

Molecular Properties

Compound Namespiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,4'-tetracyclo[5.3.1.03,9.05,9]undecane]
PubChem CID167166718
Molecular FormulaC33H27N
Molecular Weight437.59 g/mol
Exact Mass437.21
IUPAC Namespiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,4'-tetracyclo[5.3.1.03,9.05,9]undecane]
SMILESc1ccc2c(c1)-c1ccc3[nH]c4ccc5ccccc5c4c3c1C21C2CC3CC4CC1C2(C3)C4
InChIInChI=1S/C33H27N/c1-2-6-21-20(5-1)9-11-25-29(21)30-26(34-25)12-10-23-22-7-3-4-8-24(22)33(31(23)30)27-14-18-13-19-15-28(33)32(27,16-18)17-19/h1-12,18-19,27-28,34H,13-17H2
InChIKeyXFVSSZXRIMWPGE-UHFFFAOYSA-N
XLogP8.20
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Analyze spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,4'-tetracyclo[5.3.1.03,9.05,9]undecane] with MolForge

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Related Compounds

spiro[14-azahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene-9,4'-tetracyclo[5.3.1.03,9.05,9]undecane]
CID 167166607
N-(3-chloronaphthalen-2-yl)spiro[fluorene-9,4'-tetracyclo[5.3.1.03,9.05,9]undecane]-2-amine
CID 156579086
N-(3-chloronaphthalen-2-yl)spiro[fluorene-9,4'-tetracyclo[5.3.1.03,9.05,9]undecane]-4-amine
CID 167166806
3-spiro[adamantane-2,9'-fluorene]-2'-yl-9H-carbazole
CID 156576981
N-(4-naphthalen-1-ylphenyl)-4-phenyl-N-[4-(4-spiro[adamantane-2,9'-fluorene]-1'-ylphenyl)phenyl]aniline
CID 156567903
2-[3-(1-adamantyl)-2-hydroxyphenyl]naphthalene-1-carboxylic acid
CID 91110592
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170216649
N-(4-naphthalen-1-ylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[tetracyclo[5.3.1.03,9.05,9]undecane-4,9'-xanthene]-3'-amine
CID 176594796
12-phenyl-12-pyridin-2-yl-5H-indeno[1,2-c]carbazole
CID 135176976
4-phenyl-2-(4-spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,2'-adamantane]-12-ylphenyl)-[1]benzothiolo[2,3-d]pyrimidine
CID 164819412
1-(10-spiro[adamantane-2,11'-benzo[a]fluorene]-9'-ylanthracen-9-yl)dibenzothiophene
CID 168808709
N-[3-(9,9-dimethylfluoren-1-yl)phenyl]-N-(4-phenanthren-2-ylphenyl)spiro[adamantane-2,9'-fluorene]-2'-amine
CID 170216654

Frequently Asked Questions

What is the IUPAC name of spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,4'-tetracyclo[5.3.1.03,9.05,9]undecane]?
The IUPAC name of spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,4'-tetracyclo[5.3.1.03,9.05,9]undecane] (CID 167166718) is spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,4'-tetracyclo[5.3.1.03,9.05,9]undecane].
What is the SMILES notation for spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,4'-tetracyclo[5.3.1.03,9.05,9]undecane]?
The canonical SMILES for spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,4'-tetracyclo[5.3.1.03,9.05,9]undecane] is c1ccc2c(c1)-c1ccc3[nH]c4ccc5ccccc5c4c3c1C21C2CC3CC4CC1C2(C3)C4.
What is the InChIKey of spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,4'-tetracyclo[5.3.1.03,9.05,9]undecane]?
The InChIKey is XFVSSZXRIMWPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N/c1-2-6-21-20(5-1)9-11-25-29(21)30-26(34-25)12-10-23-22-7-3-4-8-24(22)33(31(23)30)27-14-18-13-19-15-28(33)32(27,16-18)17-19/h1-12,18-19,27-28,34H,13-17H2.
What are the key properties of spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,4'-tetracyclo[5.3.1.03,9.05,9]undecane]?
spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,4'-tetracyclo[5.3.1.03,9.05,9]undecane] has a molecular weight of 437.59 g/mol, XLogP of 8.20, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[12-azahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene-23,4'-tetracyclo[5.3.1.03,9.05,9]undecane] is sourced from PubChem (CID 167166718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).