N-(4a,5,6,8a-tetrahydronaphthalen-1-yl)-7,7,21,21-tetramethyl-N-(4-phenylphenyl)-14-azaheptacyclo[12.7.1.01,3.06,22.08,13.012,16.015,20]docosa-4,9,11,15,17,19-hexaen-10-amine

C47H46N2 — CID 143983431

IUPACN-(4a,5,6,8a-tetrahydronaphthalen-1-yl)-7,7,21,21-tetramethyl-N-(4-phenylphenyl)-14-azaheptacyclo[12.7.1.01,3.06,22.08,13.012,16.015,20]docosa-4,9,11,15,17,19-hexaen-10-amine
SMILESCC1(C)C2C=C(N(C3=CC=CC4CCC=CC34)c3ccc(-c4ccccc4)cc3)C=C3c4cccc5c4N(C32)C2C1C=CC1CC12C5(C)C
InChIInChI=1S/C47H46N2/c1-45(2)39-25-22-32-28-47(32)44(39)49-42-36(17-11-18-38(42)46(47,3)4)37-26-34(27-40(45)43(37)49)48(41-19-10-15-31-14-8-9-16-35(31)41)33-23-20-30(21-24-33)29-12-6-5-7-13-29/h5-7,9-13,15-27,31-32,35,39-40,43-44H,8,14,28H2,1-4H3
InChIKeySZFDXCFXZWPUIF-UHFFFAOYSA-N
MW638.90 g/mol
LogP10.87
Rot. Bonds4

About N-(4a,5,6,8a-tetrahydronaphthalen-1-yl)-7,7,21,21-tetramethyl-N-(4-phenylphenyl)-14-azaheptacyclo[12.7.1.01,3.06,22.08,13.012,16.015,20]docosa-4,9,11,15,17,19-hexaen-10-amine

N-(4a,5,6,8a-tetrahydronaphthalen-1-yl)-7,7,21,21-tetramethyl-N-(4-phenylphenyl)-14-azaheptacyclo[12.7.1.01,3.06,22.08,13.012,16.015,20]docosa-4,9,11,15,17,19-hexaen-10-amine (PubChem CID 143983431) has the molecular formula C47H46N2 and a molecular weight of 638.90 g/mol. Its IUPAC name is N-(4a,5,6,8a-tetrahydronaphthalen-1-yl)-7,7,21,21-tetramethyl-N-(4-phenylphenyl)-14-azaheptacyclo[12.7.1.01,3.06,22.08,13.012,16.015,20]docosa-4,9,11,15,17,19-hexaen-10-amine.

Molecular Properties

Compound NameN-(4a,5,6,8a-tetrahydronaphthalen-1-yl)-7,7,21,21-tetramethyl-N-(4-phenylphenyl)-14-azaheptacyclo[12.7.1.01,3.06,22.08,13.012,16.015,20]docosa-4,9,11,15,17,19-hexaen-10-amine
PubChem CID143983431
Molecular FormulaC47H46N2
Molecular Weight638.90 g/mol
Exact Mass638.37
IUPAC NameN-(4a,5,6,8a-tetrahydronaphthalen-1-yl)-7,7,21,21-tetramethyl-N-(4-phenylphenyl)-14-azaheptacyclo[12.7.1.01,3.06,22.08,13.012,16.015,20]docosa-4,9,11,15,17,19-hexaen-10-amine
SMILESCC1(C)C2C=C(N(C3=CC=CC4CCC=CC34)c3ccc(-c4ccccc4)cc3)C=C3c4cccc5c4N(C32)C2C1C=CC1CC12C5(C)C
InChIInChI=1S/C47H46N2/c1-45(2)39-25-22-32-28-47(32)44(39)49-42-36(17-11-18-38(42)46(47,3)4)37-26-34(27-40(45)43(37)49)48(41-19-10-15-31-14-8-9-16-35(31)41)33-23-20-30(21-24-33)29-12-6-5-7-13-29/h5-7,9-13,15-27,31-32,35,39-40,43-44H,8,14,28H2,1-4H3
InChIKeySZFDXCFXZWPUIF-UHFFFAOYSA-N
XLogP10.87
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.90
LogP ≤ 510.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(4a,5,6,8a-tetrahydronaphthalen-1-yl)-7,7,21,21-tetramethyl-N-(4-phenylphenyl)-14-azaheptacyclo[12.7.1.01,3.06,22.08,13.012,16.015,20]docosa-4,9,11,15,17,19-hexaen-10-amine with MolForge

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Related Compounds

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CID 170282180
N-[2-[2-[2-(N-(9,9-dimethyl-4a,9a-dihydrofluoren-2-yl)-4-phenylanilino)phenyl]phenyl]phenyl]-N-phenyltriphenylen-2-amine
CID 155010298
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CID 166864273
N-[4-[2-[4-(3,4,4a,11c-tetrahydrobenzo[c]carbazol-7-yl)phenyl]phenyl]phenyl]-4-cyclohex-3-en-1-yl-N-(4-phenylphenyl)aniline
CID 139339428
N-[4-[3-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 146523029
2-N-(4,4a,7,8-tetrahydronaphthalen-2-yl)-4a-methyl-2-N,4-N',4-N'-triphenylspiro[9aH-fluorene-9,9'-fluorene]-2,4'-diamine
CID 139470375
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CID 157466743
N-(4-phenylphenyl)-N-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-1-yl)spiro[adamantane-2,9'-fluorene]-1'-amine
CID 176595774
N-dibenzofuran-4-yl-6-(9-methylfluoren-9-yl)-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 169021944
N-(9,9-dimethylfluoren-2-yl)-7,7-dimethyl-N-(4-phenylphenyl)-5,6,7a,11a-tetrahydrofluoreno[5,6-b][1]benzothiol-9-amine
CID 163512500
N-[4-[4-(9,9-dimethylspiro[4a,9a-dihydroanthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 146247471
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CID 174252364

Frequently Asked Questions

What is the IUPAC name of N-(4a,5,6,8a-tetrahydronaphthalen-1-yl)-7,7,21,21-tetramethyl-N-(4-phenylphenyl)-14-azaheptacyclo[12.7.1.01,3.06,22.08,13.012,16.015,20]docosa-4,9,11,15,17,19-hexaen-10-amine?
The IUPAC name of N-(4a,5,6,8a-tetrahydronaphthalen-1-yl)-7,7,21,21-tetramethyl-N-(4-phenylphenyl)-14-azaheptacyclo[12.7.1.01,3.06,22.08,13.012,16.015,20]docosa-4,9,11,15,17,19-hexaen-10-amine (CID 143983431) is N-(4a,5,6,8a-tetrahydronaphthalen-1-yl)-7,7,21,21-tetramethyl-N-(4-phenylphenyl)-14-azaheptacyclo[12.7.1.01,3.06,22.08,13.012,16.015,20]docosa-4,9,11,15,17,19-hexaen-10-amine.
What is the SMILES notation for N-(4a,5,6,8a-tetrahydronaphthalen-1-yl)-7,7,21,21-tetramethyl-N-(4-phenylphenyl)-14-azaheptacyclo[12.7.1.01,3.06,22.08,13.012,16.015,20]docosa-4,9,11,15,17,19-hexaen-10-amine?
The canonical SMILES for N-(4a,5,6,8a-tetrahydronaphthalen-1-yl)-7,7,21,21-tetramethyl-N-(4-phenylphenyl)-14-azaheptacyclo[12.7.1.01,3.06,22.08,13.012,16.015,20]docosa-4,9,11,15,17,19-hexaen-10-amine is CC1(C)C2C=C(N(C3=CC=CC4CCC=CC34)c3ccc(-c4ccccc4)cc3)C=C3c4cccc5c4N(C32)C2C1C=CC1CC12C5(C)C.
What is the InChIKey of N-(4a,5,6,8a-tetrahydronaphthalen-1-yl)-7,7,21,21-tetramethyl-N-(4-phenylphenyl)-14-azaheptacyclo[12.7.1.01,3.06,22.08,13.012,16.015,20]docosa-4,9,11,15,17,19-hexaen-10-amine?
The InChIKey is SZFDXCFXZWPUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46N2/c1-45(2)39-25-22-32-28-47(32)44(39)49-42-36(17-11-18-38(42)46(47,3)4)37-26-34(27-40(45)43(37)49)48(41-19-10-15-31-14-8-9-16-35(31)41)33-23-20-30(21-24-33)29-12-6-5-7-13-29/h5-7,9-13,15-27,31-32,35,39-40,43-44H,8,14,28H2,1-4H3.
What are the key properties of N-(4a,5,6,8a-tetrahydronaphthalen-1-yl)-7,7,21,21-tetramethyl-N-(4-phenylphenyl)-14-azaheptacyclo[12.7.1.01,3.06,22.08,13.012,16.015,20]docosa-4,9,11,15,17,19-hexaen-10-amine?
N-(4a,5,6,8a-tetrahydronaphthalen-1-yl)-7,7,21,21-tetramethyl-N-(4-phenylphenyl)-14-azaheptacyclo[12.7.1.01,3.06,22.08,13.012,16.015,20]docosa-4,9,11,15,17,19-hexaen-10-amine has a molecular weight of 638.90 g/mol, XLogP of 10.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4a,5,6,8a-tetrahydronaphthalen-1-yl)-7,7,21,21-tetramethyl-N-(4-phenylphenyl)-14-azaheptacyclo[12.7.1.01,3.06,22.08,13.012,16.015,20]docosa-4,9,11,15,17,19-hexaen-10-amine is sourced from PubChem (CID 143983431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).