7-[(6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]-6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

C49H45N2+ — CID 153277388

IUPAC7-[(6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]-6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESc1ccc(-c2c([CH+]c3c(-c4ccccc4)c4c5c(c3-c3ccccc3)CCCN5CCC4)c(-c3ccccc3)c3c4c2CCCN4CCC3)cc1
InChIInChI=1S/C49H45N2/c1-5-17-34(18-6-1)44-38-25-13-29-50-30-14-26-39(48(38)50)45(35-19-7-2-8-20-35)42(44)33-43-46(36-21-9-3-10-22-36)40-27-15-31-51-32-16-28-41(49(40)51)47(43)37-23-11-4-12-24-37/h1-12,17-24,33H,13-16,25-32H2/q+1
InChIKeyQWPIQCBJCBWUDQ-UHFFFAOYSA-N
MW661.91 g/mol
LogP11.35
Rot. Bonds6

About 7-[(6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]-6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene

7-[(6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]-6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (PubChem CID 153277388) has the molecular formula C49H45N2+ and a molecular weight of 661.91 g/mol. Its IUPAC name is 7-[(6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]-6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.

Molecular Properties

Compound Name7-[(6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]-6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
PubChem CID153277388
Molecular FormulaC49H45N2+
Molecular Weight661.91 g/mol
Exact Mass661.36
IUPAC Name7-[(6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]-6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
SMILESc1ccc(-c2c([CH+]c3c(-c4ccccc4)c4c5c(c3-c3ccccc3)CCCN5CCC4)c(-c3ccccc3)c3c4c2CCCN4CCC3)cc1
InChIInChI=1S/C49H45N2/c1-5-17-34(18-6-1)44-38-25-13-29-50-30-14-26-39(48(38)50)45(35-19-7-2-8-20-35)42(44)33-43-46(36-21-9-3-10-22-36)40-27-15-31-51-32-16-28-41(49(40)51)47(43)37-23-11-4-12-24-37/h1-12,17-24,33H,13-16,25-32H2/q+1
InChIKeyQWPIQCBJCBWUDQ-UHFFFAOYSA-N
XLogP11.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.91
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-[(6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]-6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene with MolForge

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Related Compounds

4,9-diphenyl-2,3-dihydro-1H-cyclopenta[b]naphthalene
CID 91485242
5-phenyl-6-pyrrolidin-1-yl-3-oxatricyclo[9.4.0.02,7]pentadeca-1(15),2(7),5,11,13-pentaen-4-one
CID 14873219
7-[4-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene
CID 135252761
16-phenyl-3-selena-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 122209015
6,7,8-trimethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene
CID 21029067
6-N,6-N,8-N-triphenyl-8-N-[3-[[8-(N-phenylanilino)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-yl]oxy]phenyl]-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-triene-6,8-diamine
CID 166890473
3,4,5,6,12,13,14,15-octakis-phenylheptacyclo[20.7.1.117,25.02,7.011,16.019,24.023,28]hentriaconta-1(29),2,4,6,11,13,15,17(31),18,20,22(30),23(28),24,26-tetradecaene
CID 132991349
2-(6,8-dihydroxy-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-yl)-3-hydroxy-4-(N-phenylanilino)cyclobut-2-en-1-one
CID 122449500
6-(4-phenoxyphenyl)-7-phenyl-2,3-dihydro-1H-pyrrolizine
CID 19784707
6,7-dimethoxy-9,10-diphenyl-1,2,3,4-tetrahydroanthracene
CID 177454119
methyl 3-phenyl-4-piperidin-1-yl-5-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 138965100
8-phenyl-1,10-diazatricyclo[7.3.0.02,6]dodeca-2(6),8-dien-7-one
CID 10354853

Frequently Asked Questions

What is the IUPAC name of 7-[(6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]-6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The IUPAC name of 7-[(6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]-6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene (CID 153277388) is 7-[(6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]-6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene.
What is the SMILES notation for 7-[(6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]-6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The canonical SMILES for 7-[(6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]-6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is c1ccc(-c2c([CH+]c3c(-c4ccccc4)c4c5c(c3-c3ccccc3)CCCN5CCC4)c(-c3ccccc3)c3c4c2CCCN4CCC3)cc1.
What is the InChIKey of 7-[(6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]-6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
The InChIKey is QWPIQCBJCBWUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N2/c1-5-17-34(18-6-1)44-38-25-13-29-50-30-14-26-39(48(38)50)45(35-19-7-2-8-20-35)42(44)33-43-46(36-21-9-3-10-22-36)40-27-15-31-51-32-16-28-41(49(40)51)47(43)37-23-11-4-12-24-37/h1-12,17-24,33H,13-16,25-32H2/q+1.
What are the key properties of 7-[(6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]-6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene?
7-[(6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]-6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene has a molecular weight of 661.91 g/mol, XLogP of 11.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)methyl]-6,8-diphenyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene is sourced from PubChem (CID 153277388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).